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116102-15-9 | Phenol, 2,6-bis[[[2-(1H-benzimidazol-2-yl)ethyl]thio]methyl]-4-methyl-
CAS No: 116102-15-9 Catalog No: AG000BNQ MDL No:
Product Description
Catalog Number:
AG000BNQ
Chemical Name:
Phenol, 2,6-bis[[[2-(1H-benzimidazol-2-yl)ethyl]thio]methyl]-4-methyl-
CAS Number:
116102-15-9
Molecular Formula:
C27H28N4OS2
Molecular Weight:
488.6674
IUPAC Name:
2,6-bis[2-(1H-benzimidazol-2-yl)ethylsulfanylmethyl]-4-methylphenol
InChI:
InChI=1S/C27H28N4OS2/c1-18-14-19(16-33-12-10-25-28-21-6-2-3-7-22(21)29-25)27(32)20(15-18)17-34-13-11-26-30-23-8-4-5-9-24(23)31-26/h2-9,14-15,32H,10-13,16-17H2,1H3,(H,28,29)(H,30,31)
InChI Key:
FKWYUDDRIYFWJH-UHFFFAOYSA-N
SMILES:
Cc1cc(CSCCc2nc3c([nH]2)cccc3)c(c(c1)CSCCc1nc2c([nH]1)cccc2)O
NSC Number:
620023
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
488.17g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
488.668g/mol
Monoisotopic Mass:
488.17g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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