2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole

C16H15ClN2S — CID 142101817

IUPAC2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole
SMILESCSc1ccc(Cn2c(CCl)nc3ccccc32)cc1
InChIInChI=1S/C16H15ClN2S/c1-20-13-8-6-12(7-9-13)11-19-15-5-3-2-4-14(15)18-16(19)10-17/h2-9H,10-11H2,1H3
InChIKeyODULFJQGYOSTIH-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.55
Rot. Bonds4

About 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole

2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole (PubChem CID 142101817) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole
PubChem CID142101817
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole
SMILESCSc1ccc(Cn2c(CCl)nc3ccccc32)cc1
InChIInChI=1S/C16H15ClN2S/c1-20-13-8-6-12(7-9-13)11-19-15-5-3-2-4-14(15)18-16(19)10-17/h2-9H,10-11H2,1H3
InChIKeyODULFJQGYOSTIH-UHFFFAOYSA-N
XLogP4.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878253
2-(chloromethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 29075827
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
1-[(4-chlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 40517062
2-[(4-chlorophenyl)sulfanylmethyl]-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18878257
1-benzyl-2-propylbenzimidazole
CID 764560
2-benzyl-1-[(4-fluorophenyl)methyl]benzimidazole
CID 709541
5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420447
2-(chloromethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole
CID 79238244
1-benzyl-2-[3-(1-benzylbenzimidazol-2-yl)propyl]benzimidazole
CID 21369618
1-[(4-iodophenyl)methyl]-2-propylbenzimidazole
CID 115970804
2-(chloromethyl)-1-[(3-ethyl-2-pyridinyl)methyl]benzimidazole
CID 82742020

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole (CID 142101817) is 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole is CSc1ccc(Cn2c(CCl)nc3ccccc32)cc1.
What is the InChIKey of 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole?
The InChIKey is ODULFJQGYOSTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-20-13-8-6-12(7-9-13)11-19-15-5-3-2-4-14(15)18-16(19)10-17/h2-9H,10-11H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole?
2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole has a molecular weight of 302.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole is sourced from PubChem (CID 142101817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).