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26246-30-0 | Benzoic acid, 2-methyl-5-(methylthio)-
CAS No: 26246-30-0 Catalog No: AG002SG8 MDL No:MFCD09702196
Product Description
Catalog Number:
AG002SG8
Chemical Name:
Benzoic acid, 2-methyl-5-(methylthio)-
CAS Number:
26246-30-0
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
MDL Number:
MFCD09702196
IUPAC Name:
2-methyl-5-methylsulfanylbenzoic acid
InChI:
InChI=1S/C9H10O2S/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI Key:
YPEAAKCPIGTZNU-UHFFFAOYSA-N
SMILES:
CSc1ccc(c(c1)C(=O)O)C
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:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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