2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole

C14H19ClN2S — CID 114041864

IUPAC2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
SMILESCCC(CSC)n1c(CCl)nc2c(C)cccc21
InChIInChI=1S/C14H19ClN2S/c1-4-11(9-18-3)17-12-7-5-6-10(2)14(12)16-13(17)8-15/h5-7,11H,4,8-9H2,1-3H3
InChIKeyAOOMISBDLPHQIG-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.40
Rot. Bonds5

About 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole

2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole (PubChem CID 114041864) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
PubChem CID114041864
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
SMILESCCC(CSC)n1c(CCl)nc2c(C)cccc21
InChIInChI=1S/C14H19ClN2S/c1-4-11(9-18-3)17-12-7-5-6-10(2)14(12)16-13(17)8-15/h5-7,11H,4,8-9H2,1-3H3
InChIKeyAOOMISBDLPHQIG-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
CID 60789840
2-(chloromethyl)-1-(1-cyclobutylethyl)-4-methylbenzimidazole
CID 114041872
2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
CID 114041718
2-(chloromethyl)-4-methoxy-1-(1-methoxybutan-2-yl)benzimidazole
CID 113393137
2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole
CID 114041815
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 113495139
2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431948
2-(chloromethyl)-3-(1-methoxybutan-2-yl)-7-methylimidazo[4,5-b]pyridine
CID 79293024
4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838350
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole (CID 114041864) is 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole is CCC(CSC)n1c(CCl)nc2c(C)cccc21.
What is the InChIKey of 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole?
The InChIKey is AOOMISBDLPHQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-4-11(9-18-3)17-12-7-5-6-10(2)14(12)16-13(17)8-15/h5-7,11H,4,8-9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole?
2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole has a molecular weight of 282.84 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole is sourced from PubChem (CID 114041864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).