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27868-76-4 | 2-(Ethylthio)nicotinic acid
CAS No: 27868-76-4 Catalog No: AG003F2B MDL No:MFCD00051680
Product Description
Catalog Number:
AG003F2B
Chemical Name:
2-(Ethylthio)nicotinic acid
CAS Number:
27868-76-4
Molecular Formula:
C8H9NO2S
Molecular Weight:
183.2276
MDL Number:
MFCD00051680
IUPAC Name:
2-ethylsulfanylpyridine-3-carboxylic acid
InChI:
InChI=1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
InChI Key:
LYHPPDODTUEXAN-UHFFFAOYSA-N
SMILES:
CCSc1ncccc1C(=O)O
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.035g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
183.225g/mol
Monoisotopic Mass:
183.035g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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