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17839-53-1 | Benzoic acid, 2-mercapto-6-methyl-
CAS No: 17839-53-1 Catalog No: AG0025ZK MDL No:MFCD20639535
Product Description
Catalog Number:
AG0025ZK
Chemical Name:
Benzoic acid, 2-mercapto-6-methyl-
CAS Number:
17839-53-1
Molecular Formula:
C8H8O2S
Molecular Weight:
168.2129
MDL Number:
MFCD20639535
IUPAC Name:
2-methyl-6-sulfanylbenzoic acid
InChI:
InChI=1S/C8H8O2S/c1-5-3-2-4-6(11)7(5)8(9)10/h2-4,11H,1H3,(H,9,10)
InChI Key:
FHEHVVOYZBWOKK-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(C)cccc1S
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:
1.8
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