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176983-05-4 | Benzoic acid, 2-[(ethylthio)methyl]-
CAS No: 176983-05-4 Catalog No: AG00251D MDL No:MFCD11575985
Product Description
Catalog Number:
AG00251D
Chemical Name:
Benzoic acid, 2-[(ethylthio)methyl]-
CAS Number:
176983-05-4
Molecular Formula:
C10H12O2S
Molecular Weight:
196.2661
MDL Number:
MFCD11575985
IUPAC Name:
2-(ethylsulfanylmethyl)benzoic acid
InChI:
InChI=1S/C10H12O2S/c1-2-13-7-8-5-3-4-6-9(8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChI Key:
RVXITNAXCDFMOI-UHFFFAOYSA-N
SMILES:
CCSCc1ccccc1C(=O)O
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.056g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
196.264g/mol
Monoisotopic Mass:
196.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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