2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole

C14H17ClN2S — CID 80585735

IUPAC2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2CC1CCCS1
InChIInChI=1S/C14H17ClN2S/c1-10-4-5-13-12(7-10)16-14(8-15)17(13)9-11-3-2-6-18-11/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyWCEBQUCMOYSGDN-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.98
Rot. Bonds3

About 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole

2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole (PubChem CID 80585735) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
PubChem CID80585735
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2CC1CCCS1
InChIInChI=1S/C14H17ClN2S/c1-10-4-5-13-12(7-10)16-14(8-15)17(13)9-11-3-2-6-18-11/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyWCEBQUCMOYSGDN-UHFFFAOYSA-N
XLogP3.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.98
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

5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585864
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
CID 43660152
2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 103593869
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 80584048
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
2-(chloromethyl)-5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62640925
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 114041823
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)imidazo[4,5-c]pyridine
CID 80585713

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole (CID 80585735) is 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole is Cc1ccc2c(c1)nc(CCl)n2CC1CCCS1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole?
The InChIKey is WCEBQUCMOYSGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-10-4-5-13-12(7-10)16-14(8-15)17(13)9-11-3-2-6-18-11/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole?
2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole has a molecular weight of 280.82 g/mol, XLogP of 3.98, 3 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-(thiolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 80585735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).