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4-Chlorothioanisole

CAT: 0024-sc-226607Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-226607Size:1 g
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CAS Number
123-09-1

Chemical Information

1-Chloro-4-(methylthio)benzene

structure given in first source

CAS Number123-09-1
PubChem CID31243
IUPAC Name1-chloro-4-methylsulfanylbenzene
Molecular FormulaC7H7ClS
Molecular Weight158.65
XLogP3.1
Topological Polar Surface Area25.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity77
SMILES
CSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey
KIQQUVJOLVCZKG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Chloro-4-(methylthio)benzene
CAS: 123-09-1
CID: 31243
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 Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass157.9956991
Monoisotopic Mass157.9956991
Topological Polar Surface Area25.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity77
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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