Chemical : (2-methylphenyl)methanethiol
Casrn : 7341-24-4 |
MolName : (2-methylphenyl)methanethiol |
MolecularFormula : C8H10S |
Smiles : Cc1c(CS)cccc1 |
InChI : InChI=1S/C8H10S/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 |
InChIK : PJUDFYDAJBQPEA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 876bd3578e633b03 |
TotalMolweight : 138.233 |
Molweight : 138.233 |
MonoisotopicMass : 138.05032 |
CLogP : 2.2411 |
CLogS : -3.334 |
TotalSurfaceArea : 115.14 |
Relative PSA : 0.19637 |
PolarSurfaceArea : 38.8 |
Druglikeness : -6.38 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.33133 |
Molecular Complexity : 0.69315 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |