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13739-36-1 | Propanoic acid, 3-[(4-methoxyphenyl)thio]-
CAS No: 13739-36-1 Catalog No: AG00138B MDL No:MFCD00219548
Product Description
Catalog Number:
AG00138B
Chemical Name:
Propanoic acid, 3-[(4-methoxyphenyl)thio]-
CAS Number:
13739-36-1
Molecular Formula:
C10H12O3S
Molecular Weight:
212.2655
MDL Number:
MFCD00219548
IUPAC Name:
3-(4-methoxyphenyl)sulfanylpropanoic acid
InChI:
InChI=1S/C10H12O3S/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChI Key:
YGLGCLKWXCJXRC-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)SCCC(=O)O
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.051g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.263g/mol
Monoisotopic Mass:
212.051g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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