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29490-03-7 | 1H-Benzimidazole-6-sulfonic acid, 2-[(methylthio)methyl]-
CAS No: 29490-03-7 Catalog No: AG002YKH MDL No:
Product Description
Catalog Number:
AG002YKH
Chemical Name:
1H-Benzimidazole-6-sulfonic acid, 2-[(methylthio)methyl]-
CAS Number:
29490-03-7
Molecular Formula:
C9H10N2O3S2
Molecular Weight:
258.3173
IUPAC Name:
2-(methylsulfanylmethyl)-3H-benzimidazole-5-sulfonic acid
InChI:
InChI=1S/C9H10N2O3S2/c1-15-5-9-10-7-3-2-6(16(12,13)14)4-8(7)11-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
InChI Key:
BLKZOCKYCALVQP-UHFFFAOYSA-N
SMILES:
CSCc1nc2c([nH]1)cc(cc2)S(=O)(=O)O
EC Number:
249-665-0
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.013g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
258.31g/mol
Monoisotopic Mass:
258.013g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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