Ethyl 2-aminophenylmercaptoacetate

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CAS Number

162046-52-8

MDL Number

MFCD03094681

Smiles

CCOC (=O) CSc1ccccc1N

Chemical Information

Ethyl (2-aminophenyl)mercaptoacetate

CAS Number	162046-52-8
PubChem CID	2736362
IUPAC Name	ethyl 2-(2-aminophenyl)sulfanylacetate
Molecular Formula	C10H13NO2S
Molecular Weight	211.28
XLogP	2
Topological Polar Surface Area	77.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	14
Formal Charge	0
Complexity	187

SMILES

CCOC(=O)CSC1=CC=CC=C1N

InChI

InChI=1S/C10H13NO2S/c1-2-13-10(12)7-14-9-6-4-3-5-8(9)11/h3-6H,2,7,11H2,1H3

InChIKey

NQTLLRXILJDONV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 162046-52-8

CID: 2736362

Formula: C10H13NO2S

MW: 211.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	211.28
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	211.06669983
Monoisotopic Mass	211.06669983
Topological Polar Surface Area	77.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	187
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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