Benzenemethanethiol

Formula:C7H8S CAS:100-53-8 ChemrytIQ

PropertyValue
Casrn100-53-8
MolNameBenzenemethanethiol
MolecularFormulaC7H8S
SmilesSCc1ccccc1
InChIInChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKUENWRTRMUIOCKN-UHFFFAOYSA-N
CanonicalSyTyLFy9769ce3d46543b97
TotalMolweight124.207
Molweight124.207
MonoisotopicMass124.03467
CLogP1.8972
CLogS-2.99
TotalSurfaceArea102.88
Relative PSA0.21977
PolarSurfaceArea38.8
Druglikeness-6.3177
Mutagenicnone
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.75
Molecula Flexibility0.39897
Molecular Complexity0.54931
Fragments1
Non HAtoms8
NonCHAtoms1
Electronegative Atoms1
Rotatable Bond1
Rings Closures1
Small Rings1
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms2
Symmetricatoms2
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000304-40-4nonenonenoneC11H17NO179.2622.2651 ChemrytIQ
100004-95-3nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
100020-34-6nonenonenoneC13H18S2238.418-0.23079 ChemrytIQ
100-81-2nonenonenoneC8H11N121.182-2.1005 ChemrytIQ
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216 ChemrytIQ
1000-83-5lowhighhighC2H6N2OS106.149-2.264 ChemrytIQ
100-75-4highhighhighC5H10N2O114.147-0.86877 ChemrytIQ
100-76-5nonenonehighC7H13N111.1873.5517 ChemrytIQ
1000284-35-4nonenonehighC16H24O4280.363-11.936 ChemrytIQ
100-74-3highnonehighC6H13NO115.1753.7593 ChemrytIQ
100-16-3lowhighnoneC6H7N3O2153.141-9.8627 ChemrytIQ
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608 ChemrytIQ
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411 ChemrytIQ
100004-79-3nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074 ChemrytIQ
100-73-2highnonenoneC6H8O2112.128-6.3422 ChemrytIQ
100-66-3highnonehighC7H8O108.14-2.0846 ChemrytIQ
10001-51-1nonenonenoneC9H18N2O170.2555.9677 ChemrytIQ
1000-40-4highnonelowC10H24S2Sn327.143-7.0269 ChemrytIQ
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714 ChemrytIQ
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248 ChemrytIQ
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216 ChemrytIQ
100-61-8highnonenoneC7H9N107.155-0.23765 ChemrytIQ
100-29-8nonenonenoneC8H9NO3167.163-8.928 ChemrytIQ
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083 ChemrytIQ
100-44-7highhighnoneC7H7Cl126.586-2.365 ChemrytIQ
100-38-9nonenonehighC6H15NS133.2580.17671 ChemrytIQ
1000018-07-4nonenonenoneC14H13N3O239.2771.9531 ChemrytIQ
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333 ChemrytIQ
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895 ChemrytIQ
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653 ChemrytIQ
100-46-9nonenonenoneC7H9N107.155-2.0712 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815 ChemrytIQ
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218 ChemrytIQ
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137 ChemrytIQ
100-25-4nonenonenoneC6H4N2O4168.108-7.74 ChemrytIQ
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762 ChemrytIQ
100-52-7highhighhighC7H6O106.124-4.225 ChemrytIQ
100004-81-7nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
10001-46-4nonenonenoneC9H11N3O3209.2041.9565 ChemrytIQ
1000018-26-7nonenonenoneC16H23NO3277.363-15.052 ChemrytIQ
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179 ChemrytIQ
100033-59-8nonenonenoneC8H16N2140.2290.9406 ChemrytIQ
1000-50-6nonenonehighC6H15ClSi150.724-84.768 ChemrytIQ
1000-22-2lowhighlowC6H14O2FPS200.213-11.052 ChemrytIQ
10000-51-8nonenonenoneC14H15NO3245.2770.10503 ChemrytIQ
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249 ChemrytIQ
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683 ChemrytIQ
10003-69-7nonenonenoneC10H14O8S4390.4770.2775 ChemrytIQ
1000-30-2nonenonehighC9H16O140.225-7.4662 ChemrytIQ
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344 ChemrytIQ
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
100-62-9lownonenoneC7H7N105.14-1.1924 ChemrytIQ
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907 ChemrytIQ
100020-95-9highnonelowC12H17OCl212.719-11.962 ChemrytIQ
1000-41-5nonenonelowC10H18O154.252-9.05 ChemrytIQ
10002-97-8nonenonenoneC18H30O2278.4340.24997 ChemrytIQ
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ