Chemical : (2S)-2-[(Phenylsulfanyl)methyl]butan-1-ol
Casrn : 651304-53-9 |
MolName : (2S)-2-[(Phenylsulfanyl)methyl]butan-1-ol |
MolecularFormula : C11H16OS |
Smiles : CC[C@@H](CO)CSc1ccccc1 |
InChI : InChI=1S/C11H16OS/c1-2-10(8-12)9-13-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3/t10-/m0/s1 |
InChIK : HFCRUPQNUDDISM-JTQLQIEISA-N |
CanonicalSyTyLFy : 25fc333438dbacde |
TotalMolweight : 196.313 |
Molweight : 196.313 |
MonoisotopicMass : 196.092185 |
CLogP : 2.8342 |
CLogS : -2.889 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 163.14 |
Relative PSA : 0.18751 |
PolarSurfaceArea : 45.53 |
Druglikeness : -0.85529 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.7291 |
Molecular Complexity : 0.4722 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |