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15909-66-7 | Benzoic acid, 3-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
CAS No: 15909-66-7 Catalog No: AG001QGS MDL No:
Product Description
Catalog Number:
AG001QGS
Chemical Name:
Benzoic acid, 3-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
CAS Number:
15909-66-7
Molecular Formula:
C8H6N4O2S
Molecular Weight:
222.2238
IUPAC Name:
3-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid
InChI:
InChI=1S/C8H6N4O2S/c13-7(14)5-2-1-3-6(4-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)
InChI Key:
FZLLHXXADRILOZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)n1[nH]nnc1=S
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.021g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.222g/mol
Monoisotopic Mass:
222.021g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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