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875669-68-4 | 1H-Pyrazole-1-carbodithioic acid, 1,1-dimethyl-2-oxopropyl ester
CAS No: 875669-68-4 Catalog No: AG004ME7 MDL No:
Product Description
Catalog Number:
AG004ME7
Chemical Name:
1H-Pyrazole-1-carbodithioic acid, 1,1-dimethyl-2-oxopropyl ester
CAS Number:
875669-68-4
Molecular Formula:
C9H12N2OS2
Molecular Weight:
228.3344
IUPAC Name:
(2-methyl-3-oxobutan-2-yl) pyrazole-1-carbodithioate
InChI:
InChI=1S/C9H12N2OS2/c1-7(12)9(2,3)14-8(13)11-6-4-5-10-11/h4-6H,1-3H3
InChI Key:
RRSYXTLNUXKBPO-UHFFFAOYSA-N
SMILES:
CC(=O)C(SC(=S)n1cccn1)(C)C
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.039g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.328g/mol
Monoisotopic Mass:
228.039g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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