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Methyl benzyl sulfoxide

CAT: 0926-FM25472-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FM25472-01Size:100 mg
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CAS Number
824-86-2
Synonyms
[ (Methylsulfinyl) methyl]benzene
MDL Number
MFCD00019928
Smiles
CS (=O) CC1=CC=CC=C1
Molecular Formula
C8H10OS
Molecular Weight
154.23 g/mol
Controlled
No

Chemical Information

alpha-(Methylsulphinyl)toluene

Methyl benzyl sulfoxide is a sulfoxide.

CAS Number824-86-2
PubChem CID69991
IUPAC Namemethylsulfinylmethylbenzene
Molecular FormulaC8H10OS
Molecular Weight154.23
XLogP1
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity116
SMILES
CS(=O)CC1=CC=CC=C1
InChI
InChI=1S/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
LISVNGUOWUKZQY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alpha-(Methylsulphinyl)toluene
CAS: 824-86-2
CID: 69991
Formula: C8H10OS
MW: 154.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.23
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass154.04523611
Monoisotopic Mass154.04523611
Topological Polar Surface Area36.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity116
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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