1- (Phenylthio) propan-2-one

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CAS Number

5042-53-5

Synonyms

1- (Phenylsulphanyl) propan-2-one, (Phenylsulphanyl) acetone

MDL Number

MFCD00014992

Purity

97%

Smiles

CC(=O)CSc1ccccc1

Storage Conditions

Store at 2-8°C

Chemical Information

3-Phenylthiopropan-2-one

structure in first source

CAS Number	5042-53-5
PubChem CID	247129
IUPAC Name	1-phenylsulfanylpropan-2-one
Molecular Formula	C9H10OS
Molecular Weight	166.24
XLogP	2.2
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	128

SMILES

CC(=O)CSC1=CC=CC=C1

InChI

InChI=1S/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

XREBEJBUPRGGTB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5042-53-5

CID: 247129

Formula: C9H10OS

MW: 166.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.24
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	166.04523611
Monoisotopic Mass	166.04523611
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	128
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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OR1083692-01	1- (2-phenoxyphenyl) propan-1-one
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