Chemical : 4-(Butylsulfanyl)-1,1-difluoro-4-methoxy-2-(trifluoromethyl)but-1-ene
Casrn : 62378-58-9 | ||||||
MolName : 4-(Butylsulfanyl)-1,1-difluoro-4-methoxy-2-(trifluoromethyl)but-1-ene | ||||||
MolecularFormula : C10H15OF5S | ||||||
Smiles : CCCCSC(CC(C(F)(F)F)=C(F)F)OC | ||||||
InChI : InChI=1S/C10H15F5OS/c1-3-4-5-17-8(16-2)6-7(9(11)12)10(13,14)15/h8H,3-6H2,1-2H3/t8-/m0/s1 | ||||||
InChIK : SJLLQOXBNVISGK-QMMMGPOBSA-N | ||||||
CanonicalSyTyLFy : 2262ef6cbbaf09b3 | ||||||
TotalMolweight : 278.284 | ||||||
Molweight : 278.284 | ||||||
MonoisotopicMass : 278.076375 | ||||||
CLogP : 4.3311 | ||||||
CLogS : -5.166 | ||||||
H Acceptors : 1 | ||||||
TotalSurfaceArea : 198.13 | ||||||
Relative PSA : 0.13875 | ||||||
PolarSurfaceArea : 34.53 | ||||||
Druglikeness : -8.3895 | ||||||
Mutagenic : none | ||||||
Tumorigenic : none | ||||||
Reproductive Effective : none | ||||||
Irritant : none | ||||||
Nasty Functions : | ||||||
Shape Index : 0.58824 | ||||||
Molecula Flexibility : 0.77098 | ||||||
Molecular Complexity : 0.57505 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 7 | ||||||
Electronegative Atoms : 7 | ||||||
StereoCenters : 1 | ||||||
Rotatable Bond : 8 | ||||||
Sp3Atoms : 10 | ||||||
Symmetricatoms : 3 | ||||||
StereoCon : racemate | ||||||
Casrn : 62378-58-9 | ||||||
MolName : 4-(Butylsulfanyl)-1,1-difluoro-4-methoxy-2-(trifluoromethyl)but-1-ene | ||||||
MolecularFormula : C10H15OF5S | ||||||
Smiles : CCCCSC(CC(C(F)(F)F)=C(F)F)OC | ||||||
InChI : InChI=1S/C10H15F5OS/c1-3-4-5-17-8(16-2)6-7(9(11)12)10(13,14)15/h8H,3-6H2,1-2H3/t8-/m0/s1 | ||||||
InChIK : SJLLQOXBNVISGK-QMMMGPOBSA-N | ||||||
CanonicalSyTyLFy : 2262ef6cbbaf09b3 | ||||||
TotalMolweight : 278.284 | ||||||
Molweight : 278.284 | ||||||
MonoisotopicMass : 278.076375 | ||||||
CLogP : 4.3311 | ||||||
CLogS : -5.166 | ||||||
H Acceptors : 1 | ||||||
TotalSurfaceArea : 198.13 | ||||||
Relative PSA : 0.13875 | ||||||
PolarSurfaceArea : 34.53 | ||||||
Druglikeness : -8.3895 | ||||||
Mutagenic : none | ||||||
Tumorigenic : none | ||||||
Reproductive Effective : none | ||||||
Irritant : none | ||||||
Nasty Functions : | ||||||
Shape Index : 0.58824 | ||||||
Molecula Flexibility : 0.77098 | ||||||
Molecular Complexity : 0.57505 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 7 | ||||||
Electronegative Atoms : 7 | ||||||
StereoCenters : 1 | ||||||
Rotatable Bond : 8 | ||||||
Sp3Atoms : 10 | ||||||
Symmetricatoms : 3 | ||||||
StereoCon : racemate | ||||||
Casrn : 62378-58-9 |
MolName : 4-(Butylsulfanyl)-1,1-difluoro-4-methoxy-2-(trifluoromethyl)but-1-ene |
MolecularFormula : C10H15OF5S |
Smiles : CCCCSC(CC(C(F)(F)F)=C(F)F)OC |
InChI : InChI=1S/C10H15F5OS/c1-3-4-5-17-8(16-2)6-7(9(11)12)10(13,14)15/h8H,3-6H2,1-2H3/t8-/m0/s1 |
InChIK : SJLLQOXBNVISGK-QMMMGPOBSA-N |
CanonicalSyTyLFy : 2262ef6cbbaf09b3 |
TotalMolweight : 278.284 |
Molweight : 278.284 |
MonoisotopicMass : 278.076375 |
CLogP : 4.3311 |
CLogS : -5.166 |
H Acceptors : 1 |
TotalSurfaceArea : 198.13 |
Relative PSA : 0.13875 |
PolarSurfaceArea : 34.53 |
Druglikeness : -8.3895 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.77098 |
Molecular Complexity : 0.57505 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Sp3Atoms : 10 |
Symmetricatoms : 3 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
2 Click to Load Molecule - 4-(Butylsulfanyl)-1,1-difluoro-4-methoxy-2-(trifluoromethyl)but-1-ene
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