2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole

C15H21ClN2S — CID 114248532

IUPAC2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
SMILESCCSCCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C15H21ClN2S/c1-3-19-11-5-10-18-14(8-9-16)17-13-7-4-6-12(2)15(13)18/h4,6-7H,3,5,8-11H2,1-2H3
InChIKeyYPBYTTHSVJHATR-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.27
Rot. Bonds7

About 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole

2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole (PubChem CID 114248532) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
PubChem CID114248532
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
SMILESCCSCCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C15H21ClN2S/c1-3-19-11-5-10-18-14(8-9-16)17-13-7-4-6-12(2)15(13)18/h4,6-7H,3,5,8-11H2,1-2H3
InChIKeyYPBYTTHSVJHATR-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)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
CID 114248558
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553408
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole (CID 114248532) is 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole is CCSCCCn1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole?
The InChIKey is YPBYTTHSVJHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-3-19-11-5-10-18-14(8-9-16)17-13-7-4-6-12(2)15(13)18/h4,6-7H,3,5,8-11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole?
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-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)-7-methylbenzimidazole is sourced from PubChem (CID 114248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).