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89273-07-4 | 1H-Imidazole-4-carbodithioic acid, 2,5-dimethyl-, phenylmethyl ester
CAS No: 89273-07-4 Catalog No: AG0087GU MDL No:
Product Description
Catalog Number:
AG0087GU
Chemical Name:
1H-Imidazole-4-carbodithioic acid, 2,5-dimethyl-, phenylmethyl ester
CAS Number:
89273-07-4
Molecular Formula:
C13H14N2S2
Molecular Weight:
262.3937
IUPAC Name:
benzyl 2,5-dimethyl-1H-imidazole-4-carbodithioate
InChI:
InChI=1S/C13H14N2S2/c1-9-12(15-10(2)14-9)13(16)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)
InChI Key:
QSDZQHPVPZFEJS-UHFFFAOYSA-N
SMILES:
S=C(c1nc([nH]c1C)C)SCc1ccccc1
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.06g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.389g/mol
Monoisotopic Mass:
262.06g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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