2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole

C15H21ClN2S — CID 114248558

IUPAC2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
SMILESCCSCCCn1c(CCCl)nc2cc(C)ccc21
InChIInChI=1S/C15H21ClN2S/c1-3-19-10-4-9-18-14-6-5-12(2)11-13(14)17-15(18)7-8-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyNMXPJJXFQDGDIS-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.27
Rot. Bonds7

About 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole

2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole (PubChem CID 114248558) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
PubChem CID114248558
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
SMILESCCSCCCn1c(CCCl)nc2cc(C)ccc21
InChIInChI=1S/C15H21ClN2S/c1-3-19-10-4-9-18-14-6-5-12(2)11-13(14)17-15(18)7-8-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyNMXPJJXFQDGDIS-UHFFFAOYSA-N
XLogP4.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
CID 103008671
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(5-methyl-1-pentylbenzimidazol-2-yl)ethanethiol
CID 82333345
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63960619
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
N-[2-(1-butyl-5-methylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82333142
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
2-(2-chloroethyl)-5-methyl-1-[(2-methylcyclopropyl)methyl]benzimidazole
CID 113463978
5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole (CID 114248558) is 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole is CCSCCCn1c(CCCl)nc2cc(C)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole?
The InChIKey is NMXPJJXFQDGDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-3-19-10-4-9-18-14-6-5-12(2)11-13(14)17-15(18)7-8-16/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole?
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole has a molecular weight of 296.87 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole is sourced from PubChem (CID 114248558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).