Chemical : (2-Ethylthiophen-3-yl)methanol
Casrn : 139502-04-8 |
MolName : (2-Ethylthiophen-3-yl)methanol |
MolecularFormula : C7H10OS |
Smiles : CCc1c(CO)ccs1 |
InChI : InChI=1S/C7H10OS/c1-2-7-6(5-8)3-4-9-7/h3-4,8H,2,5H2,1H3 |
InChIK : MAJXPOSQKMQAKO-UHFFFAOYSA-N |
CanonicalSyTyLFy : b510a0ed53bc854e |
TotalMolweight : 142.221 |
Molweight : 142.221 |
MonoisotopicMass : 142.045235 |
CLogP : 1.6884 |
CLogS : -2.013 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 115.33 |
Relative PSA : 0.29012 |
PolarSurfaceArea : 48.47 |
Druglikeness : 0.30791 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.41778 |
Molecular Complexity : 0.77276 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |