2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole

C14H19ClN2S — CID 113494128

IUPAC2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(C(C)Cl)nc2ccccc21
InChIInChI=1S/C14H19ClN2S/c1-10(18-3)8-9-17-13-7-5-4-6-12(13)16-14(17)11(2)15/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGXNILGVDLJEROY-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.48
Rot. Bonds5

About 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole

2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole (PubChem CID 113494128) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
PubChem CID113494128
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(C(C)Cl)nc2ccccc21
InChIInChI=1S/C14H19ClN2S/c1-10(18-3)8-9-17-13-7-5-4-6-12(13)16-14(17)11(2)15/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGXNILGVDLJEROY-UHFFFAOYSA-N
XLogP4.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.48
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

6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494127
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
2-(1-chloroethyl)-1-[2-(4-chlorophenyl)ethyl]benzimidazole
CID 63545217
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 43667459
2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817160
2-(1-chloroethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115990991
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 114180807
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375479
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927
2-[2-(1-chloroethyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 43667741
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93257413

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole (CID 113494128) is 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole is CSC(C)CCn1c(C(C)Cl)nc2ccccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
The InChIKey is GXNILGVDLJEROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-10(18-3)8-9-17-13-7-5-4-6-12(13)16-14(17)11(2)15/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole?
2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole has a molecular weight of 282.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole is sourced from PubChem (CID 113494128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).