Benzene, (methylthio)-

CAS Number: 100-68-5
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CSc1ccccc1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C7H8S
Molecular Weight
124.207
Drug-likeness
-1.735
CAS
100-68-5
InChI key
HNKJADCVZUBCPG-UHFFFAOYSA-N
SMILES
CSc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-68-5
Molecule Name Benzene, (methylthio)-
Molecular Formula C7H8S
SMILES CSc1ccccc1
InChI InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChI Key HNKJADCVZUBCPG-UHFFFAOYSA-N
CanonicalSyTyLFy b997dacde5c397f6
TotalMolweight 124.207
Molecular Weight 124.207
MonoisotopicMass 124.03467
CLogP 2.1368
CLogS -2.464
TotalSurfaceArea 103.01
Relative PSA 0.16979
PolarSurfaceArea 25.3
Drug-likeness -1.735
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.75
Molecula Flexibility 0.41605
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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