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89273-01-8 | 1H-Imidazole-4-carbodithioic acid, 2-methyl-, phenylmethyl ester
CAS No: 89273-01-8 Catalog No: AG004170 MDL No:
Product Description
Catalog Number:
AG004170
Chemical Name:
1H-Imidazole-4-carbodithioic acid, 2-methyl-, phenylmethyl ester
CAS Number:
89273-01-8
Molecular Formula:
C12H12N2S2
Molecular Weight:
248.3671
IUPAC Name:
benzyl 2-methyl-1H-imidazole-5-carbodithioate
InChI:
InChI=1S/C12H12N2S2/c1-9-13-7-11(14-9)12(15)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14)
InChI Key:
FBEDUYCOZNSELK-UHFFFAOYSA-N
SMILES:
S=C(c1c[nH]c(n1)C)SCc1ccccc1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.044g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.362g/mol
Monoisotopic Mass:
248.044g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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