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105391-98-8 | 1H-Benzimidazole-2-carbodithioic acid, 1-propyl-, methyl ester
CAS No: 105391-98-8 Catalog No: AG007EP3 MDL No:
Product Description
Catalog Number:
AG007EP3
Chemical Name:
1H-Benzimidazole-2-carbodithioic acid, 1-propyl-, methyl ester
CAS Number:
105391-98-8
Molecular Formula:
C12H14N2S2
Molecular Weight:
250.3830
IUPAC Name:
methyl 1-propylbenzimidazole-2-carbodithioate
InChI:
InChI=1S/C12H14N2S2/c1-3-8-14-10-7-5-4-6-9(10)13-11(14)12(15)16-2/h4-7H,3,8H2,1-2H3
InChI Key:
CHTICTMOJLLNIV-UHFFFAOYSA-N
SMILES:
CCCn1c(nc2c1cccc2)C(=S)SC
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.06g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.378g/mol
Monoisotopic Mass:
250.06g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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