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2-Chloro-3-methylbenzenethiol

CAT: 0926-QDA82553-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-QDA82553-01Size:50 mg
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CAS Number
90825-53-9
MDL Number
MFCD22481453
Smiles
CC1=C (C (=CC=C1) S) Cl
Molecular Formula
C7H7ClS
Molecular Weight
158.65 g/mol
Controlled
No

Chemical Information

2-Chloro-3-methylbenzenethiol
CAS Number90825-53-9
PubChem CID66937143
IUPAC Name2-chloro-3-methylbenzenethiol
Molecular FormulaC7H7ClS
Molecular Weight158.65
XLogP3.1
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity94
SMILES
CC1=C(C(=CC=C1)S)Cl
InChI
InChI=1S/C7H7ClS/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
InChIKey
STTATAFZCQSICP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-3-methylbenzenethiol
CAS: 90825-53-9
CID: 66937143
Formula: C7H7ClS
MW: 158.65
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.65
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass157.9956991
Monoisotopic Mass157.9956991
Topological Polar Surface Area1 Ų
Heavy Atom Count9
Formal Charge0
Complexity94.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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