Home Other Building Blocks 3-[(cyanomethyl)sulfanyl]benzoic acid

3-[(cyanomethyl)sulfanyl]benzoic acid

CAS No.:
1339606-40-4
Catalog Number:
AG019YKU
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
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Product Description
Catalog Number:
AG019YKU
Chemical Name:
3-[(cyanomethyl)sulfanyl]benzoic acid
CAS Number:
1339606-40-4
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD19666531
IUPAC Name:
3-(cyanomethylsulfanyl)benzoic acid
InChI:
InChI=1S/C9H7NO2S/c10-4-5-13-8-3-1-2-7(6-8)9(11)12/h1-3,6H,5H2,(H,11,12)
InChI Key:
LMDWJPUBJMKLJO-UHFFFAOYSA-N
SMILES:
N#CCSc1cccc(c1)C(=O)O
Properties
Complexity:
233  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.02g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Properties