Benzenemethanethiol

CAS Number: 100-53-8
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SCc1ccccc1
Molecule Information
Mutagenic: none Tumorigenic: high Irritant: high
Formula
C7H8S
Molecular Weight
124.207
Drug-likeness
-6.3177
CAS
100-53-8
InChI key
UENWRTRMUIOCKN-UHFFFAOYSA-N
SMILES
SCc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 100-53-8
Molecule Name Benzenemethanethiol
Molecular Formula C7H8S
SMILES SCc1ccccc1
InChI InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI Key UENWRTRMUIOCKN-UHFFFAOYSA-N
CanonicalSyTyLFy 9769ce3d46543b97
TotalMolweight 124.207
Molecular Weight 124.207
MonoisotopicMass 124.03467
CLogP 1.8972
CLogS -2.99
TotalSurfaceArea 102.88
Relative PSA 0.21977
PolarSurfaceArea 38.8
Drug-likeness -6.3177
Mutagenic none
Tumorigenic high
Reproductive Effective none
Irritant high
Shape Index 0.75
Molecula Flexibility 0.39897
Molecular Complexity 0.54931
Fragments 1
Non HAtoms 8
NonCHAtoms 1
Electronegative Atoms 1
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
Symmetricatoms 2

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