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188700-63-2 | Benzoic acid, 3-mercapto-2-methyl-, methyl ester
CAS No: 188700-63-2 Catalog No: AG002H6N MDL No:
Product Description
Catalog Number:
AG002H6N
Chemical Name:
Benzoic acid, 3-mercapto-2-methyl-, methyl ester
CAS Number:
188700-63-2
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
IUPAC Name:
methyl 2-methyl-3-sulfanylbenzoate
InChI:
InChI=1S/C9H10O2S/c1-6-7(9(10)11-2)4-3-5-8(6)12/h3-5,12H,1-2H3
InChI Key:
PXKGAEFPYNZTOB-UHFFFAOYSA-N
SMILES:
Cc1c(cccc1S)C(=O)OC
Properties
Complexity:
170
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:
2
Topological Polar Surface Area:
27.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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