2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile

C12H12ClN3S — CID 104719720

IUPAC2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
SMILESCSCCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C12H12ClN3S/c1-17-6-5-16-10-4-2-3-9(8-14)12(10)15-11(16)7-13/h2-4H,5-7H2,1H3
InChIKeyHCSUHEQHIRUELW-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.01
Rot. Bonds4

About 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile (PubChem CID 104719720) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
PubChem CID104719720
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
SMILESCSCCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C12H12ClN3S/c1-17-6-5-16-10-4-2-3-9(8-14)12(10)15-11(16)7-13/h2-4H,5-7H2,1H3
InChIKeyHCSUHEQHIRUELW-UHFFFAOYSA-N
XLogP3.01
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
CID 106420163
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
CID 104719926
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile (CID 104719720) is 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile is CSCCn1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile?
The InChIKey is HCSUHEQHIRUELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-17-6-5-16-10-4-2-3-9(8-14)12(10)15-11(16)7-13/h2-4H,5-7H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile has a molecular weight of 265.77 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).