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89200-62-4 | 1H-Tetrazole-1-ethanethioic acid, S-(1-methyl-1H-tetrazol-5-yl) ester
CAS No: 89200-62-4 Catalog No: AG0045OD MDL No:
Product Description
Catalog Number:
AG0045OD
Chemical Name:
1H-Tetrazole-1-ethanethioic acid, S-(1-methyl-1H-tetrazol-5-yl) ester
CAS Number:
89200-62-4
Molecular Formula:
C5H6N8OS
Molecular Weight:
226.2191
IUPAC Name:
S-(1-methyltetrazol-5-yl) 2-(tetrazol-1-yl)ethanethioate
InChI:
InChI=1S/C5H6N8OS/c1-12-5(7-9-10-12)15-4(14)2-13-3-6-8-11-13/h3H,2H2,1H3
InChI Key:
CGGSFDRXEWCXGW-UHFFFAOYSA-N
SMILES:
O=C(Sc1nnnn1C)Cn1cnnn1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.039g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.218g/mol
Monoisotopic Mass:
226.039g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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