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667430-62-8 | 1H-Benzimidazole-5-sulfonic acid, 2-[[[3-(ethylthio)propyl]thio]methyl]-
CAS No: 667430-62-8 Catalog No: AG006I56 MDL No:
Product Description
Catalog Number:
AG006I56
Chemical Name:
1H-Benzimidazole-5-sulfonic acid, 2-[[[3-(ethylthio)propyl]thio]methyl]-
CAS Number:
667430-62-8
Molecular Formula:
C13H18N2O3S3
Molecular Weight:
346.4886
IUPAC Name:
2-(3-ethylsulfanylpropylsulfanylmethyl)-3H-benzimidazole-5-sulfonic acid
InChI:
InChI=1S/C13H18N2O3S3/c1-2-19-6-3-7-20-9-13-14-11-5-4-10(21(16,17)18)8-12(11)15-13/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,15)(H,16,17,18)
InChI Key:
DVGNPUAHENTCBY-UHFFFAOYSA-N
SMILES:
CCSCCCSCc1nc2c([nH]1)ccc(c2)S(=O)(=O)O
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.048g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
346.478g/mol
Monoisotopic Mass:
346.048g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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