Methyl 2- (phenylthio) acetate

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CAS Number

17277-58-6

MDL Number

MFCD00039805

Purity

=95%

Smiles

COC(=O)CSc1ccccc1

Chemical Information

17277-58-6

Methyl 2-(phenylthio)acetate is an aryl sulfide.

CAS Number	17277-58-6
PubChem CID	123375
IUPAC Name	methyl 2-phenylsulfanylacetate
Molecular Formula	C9H10O2S
Molecular Weight	182.24
XLogP	2.2
Topological Polar Surface Area	51.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	141

SMILES

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

InChI

InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

MUNSXQQODXYRKI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17277-58-6

CID: 123375

Formula: C9H10O2S

MW: 182.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.24
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	182.04015073
Monoisotopic Mass	182.04015073
Topological Polar Surface Area	51.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	141
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

Catalog	Name
OR25664-01	Ethyl 2- (phenylthio) acetate
OR1048184-01	2- ((Phenylthio) methyl) oxirane
OR1091942-01	2-Methyl-2- (phenylthio) propanenitrile
OR1086028-01	2-Methyl-5- (phenylthio) benzonitrile
OR1062763-01	2-Methyl-2- (phenylthio) propanoic acid
OR1093211-01	Ethyl 2-oxo-2- (4- (phenylthio) phenyl) acetate
OR24716	1-nitro-2-[ (phenylthio) methyl]benzene
OR25461	Methyl 4-[ (phenylthio) methyl]benzoate
OR23880	1-[ (Phenylthio) methyl]piperidine
OR1004289-01	4-[ (Phenylthio) methyl]aniline

Catalog	Name
GTR19252735-01	Methyl (phenylthio) acetate
275989-01	Ethyl (Phenylthio) acetate
sc-269007	Ethyl 2- (phenylthio) acetate
sc-276954	4-[ (Phenylthio) methyl]aniline
MBS6087026-01	17alpha-Methyl-4-[(phenylthio)methyl]testosterone
CS-T-58456	17a-Methyl-4-[ (phenylthio) methyl]testosterone
sc-396158	17α-Methyl-4-[ (phenylthio) methyl]testosterone
sc-224504	1-[ (Phenylthio) methyl]-1H-benzotriazole
sc-276955	4-[ (phenylthio) methyl]benzoic acid
IBA93280-01	Methyl (4- (phenylthio) phenyl) sulfane