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18698-73-2,MFCD03701554
Catalog No.:AA003I6K
18698-73-2 | 3-(Methylthio)phenylacetic acid
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1g
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Technical Information
Catalog Number:
AA003I6K
Chemical Name:
3-(Methylthio)phenylacetic acid
CAS Number:
18698-73-2
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
MDL Number:
MFCD03701554
IUPAC Name:
2-(3-methylsulfanylphenyl)acetic acid
InChI:
InChI=1S/C9H10O2S/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI Key:
AKYCOAMUNLESIH-UHFFFAOYSA-N
SMILES:
CSc1cccc(c1)CC(=O)O
Properties
Computed Properties
 
Complexity:
159  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.04g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
182.237g/mol
Monoisotopic Mass:
182.04g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  

Synonyms
 
18698-73-2 
2-(3-(Methylthio)phenyl)acetic acid 
3-methylthiophenylacetic acid 
SCHEMBL46642 
3-Methylthiobenzeneacetic acid 
CTK4D9382 
DTXSID50372082 
AKYCOAMUNLESIH-UHFFFAOYSA-N 
3-(Methylmercapto)phenylacetic acid 
Benzeneacetic acid,3-(methylthio)- 
ZINC2509883 
3-(Methylsulphanyl)phenylacetic acid 
3-(Methylthio)phenylacetic acid 
[3-(methylsulfanyl)phenyl]acetic acid 
MCULE-3738724282 
TRA0029775 
KS-0000197Q 
2-[3-(methylsulfanyl)phenyl]acetic acid 
SC-43666 
TC-170141 
FT-0705406 
J-012022 
I14-107299 
3-(Methylthio)phenyl acetic acid 
CID2737461 
Benzeneacetic acid, 3-(methylthio)- 
MFCD03701554 
ACMC-20anie 
2-(3-methylsulfanylphenyl)acetic Acid 
AC1MC7CN 
3-(Carboxymethyl)thioanisole 
Literature
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