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13739-35-0 | Propanoic acid, 3-[(4-methylphenyl)thio]-
CAS No: 13739-35-0 Catalog No: AG00138C MDL No:MFCD00094954
Product Description
Catalog Number:
AG00138C
Chemical Name:
Propanoic acid, 3-[(4-methylphenyl)thio]-
CAS Number:
13739-35-0
Molecular Formula:
C10H12O2S
Molecular Weight:
196.2661
MDL Number:
MFCD00094954
IUPAC Name:
3-(4-methylphenyl)sulfanylpropanoic acid
InChI:
InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChI Key:
ZRYGVBRPRKRFHJ-UHFFFAOYSA-N
SMILES:
OC(=O)CCSc1ccc(cc1)C
EC Number:
237-311-8
NSC Number:
64356
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.056g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
196.264g/mol
Monoisotopic Mass:
196.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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