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89723-67-1 | 1,3,4-Thiadiazole-2-acetic acid, 4,5-dihydro-5-thioxo-, methyl ester
CAS No: 89723-67-1 Catalog No: AG00420E MDL No:
Product Description
Catalog Number:
AG00420E
Chemical Name:
1,3,4-Thiadiazole-2-acetic acid, 4,5-dihydro-5-thioxo-, methyl ester
CAS Number:
89723-67-1
Molecular Formula:
C5H6N2O2S2
Molecular Weight:
190.2433
IUPAC Name:
methyl 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetate
InChI:
InChI=1S/C5H6N2O2S2/c1-9-4(8)2-3-6-7-5(10)11-3/h2H2,1H3,(H,7,10)
InChI Key:
KHAIIDCLVWDLBS-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1n[nH]c(=S)s1
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.987g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
190.235g/mol
Monoisotopic Mass:
189.987g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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