2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole

C13H17ClN2S — CID 115553530

IUPAC2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
SMILESCSCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C13H17ClN2S/c1-10-4-3-5-11-13(10)16(8-9-17-2)12(15-11)6-7-14/h3-5H,6-9H2,1-2H3
InChIKeyDJEHPQKDCNVUQG-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.49
Rot. Bonds5

About 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole

2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole (PubChem CID 115553530) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
PubChem CID115553530
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
SMILESCSCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C13H17ClN2S/c1-10-4-3-5-11-13(10)16(8-9-17-2)12(15-11)6-7-14/h3-5H,6-9H2,1-2H3
InChIKeyDJEHPQKDCNVUQG-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.49
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

2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553408
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
CID 115552973

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole (CID 115553530) is 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole is CSCCn1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The InChIKey is DJEHPQKDCNVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-10-4-3-5-11-13(10)16(8-9-17-2)12(15-11)6-7-14/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole?
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole has a molecular weight of 268.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole is sourced from PubChem (CID 115553530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).