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4100-13-4 | 1,2,3-Thiadiazole-4-carboxylic acid
CAS No: 4100-13-4 Catalog No: AG003DAP MDL No:MFCD00052099
Product Description
Catalog Number:
AG003DAP
Chemical Name:
1,2,3-Thiadiazole-4-carboxylic acid
CAS Number:
4100-13-4
Molecular Formula:
C3H2N2O2S
Molecular Weight:
130.1252
MDL Number:
MFCD00052099
IUPAC Name:
thiadiazole-4-carboxylic acid
InChI:
InChI=1S/C3H2N2O2S/c6-3(7)2-1-8-5-4-2/h1H,(H,6,7)
InChI Key:
HJZYBDPHAHGHAZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1csnn1
NSC Number:
521674
Properties
Complexity:
108
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
129.984g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
130.121g/mol
Monoisotopic Mass:
129.984g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| Agonist lead identification for the high affinity niacin receptor GPR109a. | Bioorganic & medicinal chemistry letters 20070901 |
| Attempted reduction of 1,2,3-thiadiazole-4-carboxylates with samarium/iodine in methanol. Unexpected ring enlargement to 1,2,5-trithiepan-4,6-dicarboxylates. | Organic & biomolecular chemistry 20041007 |
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