2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole

C16H21ClN2S — CID 80724468

IUPAC2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2CC1(C)CCCS1
InChIInChI=1S/C16H21ClN2S/c1-12-4-5-14-13(10-12)18-15(6-8-17)19(14)11-16(2)7-3-9-20-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIKCOTKIZNQOMRB-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.41
Rot. Bonds4

About 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole

2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (PubChem CID 80724468) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
PubChem CID80724468
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2CC1(C)CCCS1
InChIInChI=1S/C16H21ClN2S/c1-12-4-5-14-13(10-12)18-15(6-8-17)19(14)11-16(2)7-3-9-20-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIKCOTKIZNQOMRB-UHFFFAOYSA-N
XLogP4.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.41
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

1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
CID 80724306
2-(chloromethyl)-5-fluoro-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724370
2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724940
5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724759
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 80723956
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80723973
2-(2-chloroethyl)-5-methyl-1-[(2-methylcyclopropyl)methyl]benzimidazole
CID 113463978
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole
CID 107164708

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (CID 80724468) is 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is Cc1ccc2c(c1)nc(CCCl)n2CC1(C)CCCS1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The InChIKey is IKCOTKIZNQOMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-12-4-5-14-13(10-12)18-15(6-8-17)19(14)11-16(2)7-3-9-20-16/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole has a molecular weight of 308.88 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is sourced from PubChem (CID 80724468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).