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51087-03-7 | Pyridine-3-carbothioic S-acid
CAS No: 51087-03-7 Catalog No: AG003USH MDL No:MFCD00191582
Product Description
Catalog Number:
AG003USH
Chemical Name:
Pyridine-3-carbothioic S-acid
CAS Number:
51087-03-7
Molecular Formula:
C6H5NOS
Molecular Weight:
139.1750
MDL Number:
MFCD00191582
IUPAC Name:
pyridine-3-carbothioic S-acid
InChI:
InChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChI Key:
OWDHSOUPMJJTFN-UHFFFAOYSA-N
SMILES:
SC(=O)c1cccnc1
Properties
Complexity:
116
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.009g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
139.172g/mol
Monoisotopic Mass:
139.009g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
31A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Retraction notice to: Experimental FT-IR, FT-Raman spectra and quantum chemical studies of optimized molecular structures, conformers and vibrational characteristics of nicotinic acid and thio-nicotinic acid [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 96 (2012) 163–178]. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20121001 |
| Elucidating the structure-activity relationships of the vasorelaxation and antioxidation properties of thionicotinic acid derivatives. | Molecules (Basel, Switzerland) 20100106 |
| Dipyridinium 2,2'-dithio-dinicotinate. | Acta crystallographica. Section E, Structure reports online 20090501 |
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