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Thioanisole 98.5% Extrapure

CAT: 1507-2702B 00500Size: 500 mLDry Ice: NoHazardous: No
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CAT#:1507-2702B 00500Size:500 mL
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CAS Number
100-68-5
HSN Code
29309099

Chemical Information

Thioanisole

Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is a member of benzenes and an aryl sulfide. It is functionally related to a thiophenol.

CAS Number100-68-5
PubChem CID7520
IUPAC Namemethylsulfanylbenzene
Molecular FormulaC7H8S
Molecular Weight124.21
XLogP2.7
Topological Polar Surface Area25.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity55
SMILES
CSC1=CC=CC=C1
InChI
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
HNKJADCVZUBCPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thioanisole
CAS: 100-68-5
CID: 7520
Formula: C7H8S
MW: 124.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight124.21
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass124.03467143
Monoisotopic Mass124.03467143
Topological Polar Surface Area25.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity55.4
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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