2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole

C14H19ClN2S — CID 113494126

IUPAC2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C14H19ClN2S/c1-10-4-5-13-12(8-10)16-14(9-15)17(13)7-6-11(2)18-3/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeySARPZEHSDSBNBD-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.23
Rot. Bonds5

About 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole

2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole (PubChem CID 113494126) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole
PubChem CID113494126
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole
SMILESCSC(C)CCn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C14H19ClN2S/c1-10-4-5-13-12(8-10)16-14(9-15)17(13)7-6-11(2)18-3/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeySARPZEHSDSBNBD-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63960619
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 55097963
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
CID 43660301
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321
2-(chloromethyl)-5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62640925
2-(chloromethyl)-5-methyl-1-[2-(2-methylphenyl)ethyl]benzimidazole
CID 79757744
2-(chloromethyl)-5-methyl-1-(2-propan-2-ylphenyl)benzimidazole
CID 43660844
1-[2-(5-bromothiophen-2-yl)ethyl]-2-(chloromethyl)-5-methylbenzimidazole
CID 106038014

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole (CID 113494126) is 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole is CSC(C)CCn1c(CCl)nc2cc(C)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole?
The InChIKey is SARPZEHSDSBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-10-4-5-13-12(8-10)16-14(9-15)17(13)7-6-11(2)18-3/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole?
2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole has a molecular weight of 282.84 g/mol, XLogP of 4.23, 5 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-(3-methylsulfanylbutyl)benzimidazole is sourced from PubChem (CID 113494126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).