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17839-52-0 | Benzoic acid, 2-mercapto-4-methyl-
CAS No: 17839-52-0 Catalog No: AG0025ZL MDL No:MFCD16853058
Product Description
Catalog Number:
AG0025ZL
Chemical Name:
Benzoic acid, 2-mercapto-4-methyl-
CAS Number:
17839-52-0
Molecular Formula:
C8H8O2S
Molecular Weight:
168.2129
MDL Number:
MFCD16853058
IUPAC Name:
4-methyl-2-sulfanylbenzoic acid
InChI:
InChI=1S/C8H8O2S/c1-5-2-3-6(8(9)10)7(11)4-5/h2-4,11H,1H3,(H,9,10)
InChI Key:
YLHGDUPGYDILIK-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)S)C(=O)O
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.025g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
168.21g/mol
Monoisotopic Mass:
168.025g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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