Chemical : (2-Methyl-6-methylideneocta-1,7-diene-3-sulfinyl)benzene
Casrn : 94853-08-4 |
MolName : (2-Methyl-6-methylideneocta-1,7-diene-3-sulfinyl)benzene |
MolecularFormula : C16H20OS |
Smiles : CC(C(CCC(C=C)=C)S(c1ccccc1)=O)=C |
InChI : InChI=1S/C16H22OS/c1-5-14(4)11-12-16(13(2)3)18(17)15-9-7-6-8-10-15/h5-10,16H,1-2,4,11-12,18H2,3H3 |
InChIK : FMYWSHOSRXKTSJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 850e379cabfc58c7 |
TotalMolweight : 260.4 |
Molweight : 260.4 |
MonoisotopicMass : 260.123485 |
CLogP : 4.9969 |
CLogS : -3.05 |
H Acceptors : 1 |
TotalSurfaceArea : 218.3 |
Relative PSA : 0.10408 |
PolarSurfaceArea : 36.28 |
Druglikeness : -16.151 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.64921 |
Molecular Complexity : 0.626 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |