2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole

C14H19ClN2S — CID 113477871

IUPAC2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole
SMILESCSCCC(C)n1c(CCCl)nc2ccccc21
InChIInChI=1S/C14H19ClN2S/c1-11(8-10-18-2)17-13-6-4-3-5-12(13)16-14(17)7-9-15/h3-6,11H,7-10H2,1-2H3
InChIKeyUHJKTYFYNSFSFY-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.13
Rot. Bonds6

About 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole

2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole (PubChem CID 113477871) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole
PubChem CID113477871
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole
SMILESCSCCC(C)n1c(CCCl)nc2ccccc21
InChIInChI=1S/C14H19ClN2S/c1-11(8-10-18-2)17-13-6-4-3-5-12(13)16-14(17)7-9-15/h3-6,11H,7-10H2,1-2H3
InChIKeyUHJKTYFYNSFSFY-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.13
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-[1-[(2R)-butan-2-yl]benzimidazol-2-yl]ethanamine
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2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
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1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-chloroethyl)benzimidazole
CID 43666180
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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole (CID 113477871) is 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole is CSCCC(C)n1c(CCCl)nc2ccccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole?
The InChIKey is UHJKTYFYNSFSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-11(8-10-18-2)17-13-6-4-3-5-12(13)16-14(17)7-9-15/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole?
2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole has a molecular weight of 282.84 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)benzimidazole is sourced from PubChem (CID 113477871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).