2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole

C12H15ClN2S — CID 63960619

IUPAC2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
SMILESCSCCn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C12H15ClN2S/c1-9-3-4-11-10(7-9)14-12(8-13)15(11)5-6-16-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGZZSUKLNLTUBDU-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.45
Rot. Bonds4

About 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole

2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole (PubChem CID 63960619) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
PubChem CID63960619
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
SMILESCSCCn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C12H15ClN2S/c1-9-3-4-11-10(7-9)14-12(8-13)15(11)5-6-16-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGZZSUKLNLTUBDU-UHFFFAOYSA-N
XLogP3.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.45
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

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2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
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2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
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4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
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CID 63958886
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
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2-(chloromethyl)-5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
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2-(chloromethyl)-5-methyl-1-[2-(2-methylphenyl)ethyl]benzimidazole
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N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
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2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole (CID 63960619) is 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole is CSCCn1c(CCl)nc2cc(C)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
The InChIKey is GZZSUKLNLTUBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-9-3-4-11-10(7-9)14-12(8-13)15(11)5-6-16-2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole?
2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole has a molecular weight of 254.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole is sourced from PubChem (CID 63960619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).