2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole

C23H29ClN2S — CID 18878229

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole
SMILESCCCCCCCCCn1c(CSc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C23H29ClN2S/c1-2-3-4-5-6-7-10-17-26-22-12-9-8-11-21(22)25-23(26)18-27-20-15-13-19(24)14-16-20/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyOXUDPGAWQKOUOW-UHFFFAOYSA-N
MW401.02 g/mol
LogP7.73
Rot. Bonds11

About 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole

2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole (PubChem CID 18878229) has the molecular formula C23H29ClN2S and a molecular weight of 401.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole
PubChem CID18878229
Molecular FormulaC23H29ClN2S
Molecular Weight401.02 g/mol
Exact Mass400.17
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole
SMILESCCCCCCCCCn1c(CSc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C23H29ClN2S/c1-2-3-4-5-6-7-10-17-26-22-12-9-8-11-21(22)25-23(26)18-27-20-15-13-19(24)14-16-20/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyOXUDPGAWQKOUOW-UHFFFAOYSA-N
XLogP7.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.02
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-hexylbenzimidazole
CID 18878400
2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
CID 18878293
1-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878253
2-[(4-chlorophenyl)sulfanylmethyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18878269
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
2-[(4-chlorophenyl)sulfanylmethyl]-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18878257
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
2-[(4-chlorophenyl)sulfanylmethyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18878283
2-[(4-chlorophenyl)sulfanylmethyl]-1-[(2-fluorophenyl)methyl]benzimidazole
CID 18878248
2-[(4-chlorophenyl)sulfanylmethyl]-1-propan-2-ylbenzimidazole
CID 18878244
2-benzyl-1-hexadecylbenzimidazole
CID 4627397

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole (CID 18878229) is 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole is CCCCCCCCCn1c(CSc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole?
The InChIKey is OXUDPGAWQKOUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2S/c1-2-3-4-5-6-7-10-17-26-22-12-9-8-11-21(22)25-23(26)18-27-20-15-13-19(24)14-16-20/h8-9,11-16H,2-7,10,17-18H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole?
2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole has a molecular weight of 401.02 g/mol, XLogP of 7.73, 11 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-nonylbenzimidazole is sourced from PubChem (CID 18878229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).