2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole

C17H17ClN2S — CID 18878244

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(CSc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H17ClN2S/c1-12(2)20-16-6-4-3-5-15(16)19-17(20)11-21-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyPQYAYDCSEWPHTB-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.56
Rot. Bonds4

About 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole

2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole (PubChem CID 18878244) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole
PubChem CID18878244
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(CSc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H17ClN2S/c1-12(2)20-16-6-4-3-5-15(16)19-17(20)11-21-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyPQYAYDCSEWPHTB-UHFFFAOYSA-N
XLogP5.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-1-(1-phenylethyl)benzimidazole
CID 18878245
2-[(4-chlorophenyl)sulfanylmethyl]-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18878257
1-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878253
2-[(4-chlorophenyl)sulfanylmethyl]-1-[(2-fluorophenyl)methyl]benzimidazole
CID 18878248
2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole
CID 18878229
1-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878249
2-[(4-chlorophenyl)sulfanylmethyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18878269
1-(1-propan-2-ylbenzimidazol-2-yl)propan-2-amine
CID 43171099
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-[(4-chlorophenyl)sulfanylmethyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18878283
2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
CID 18878293
2-[2-[(4-chlorophenyl)sulfanylmethyl]benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1486623

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole (CID 18878244) is 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole is CC(C)n1c(CSc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole?
The InChIKey is PQYAYDCSEWPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-12(2)20-16-6-4-3-5-15(16)19-17(20)11-21-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole?
2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole has a molecular weight of 316.86 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 18878244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).