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

C13H14Cl2N2S — CID 80585864

IUPAC5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
SMILESClCc1nc2cc(Cl)ccc2n1CC1CCCS1
InChIInChI=1S/C13H14Cl2N2S/c14-7-13-16-11-6-9(15)3-4-12(11)17(13)8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyUUDSIFQJCWTWQL-UHFFFAOYSA-N
MW301.24 g/mol
LogP4.32
Rot. Bonds3

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

5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole (PubChem CID 80585864) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
PubChem CID80585864
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC Name5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
SMILESClCc1nc2cc(Cl)ccc2n1CC1CCCS1
InChIInChI=1S/C13H14Cl2N2S/c14-7-13-16-11-6-9(15)3-4-12(11)17(13)8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyUUDSIFQJCWTWQL-UHFFFAOYSA-N
XLogP4.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585735
2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 103593869
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)imidazo[4,5-c]pyridine
CID 80585713
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 80585928
2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 80584048
6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117207296
5-chloro-2-(2-chloroethyl)-1-[(2-methylcyclopentyl)methyl]benzimidazole
CID 107419697
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole (CID 80585864) is 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole is ClCc1nc2cc(Cl)ccc2n1CC1CCCS1.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
The InChIKey is UUDSIFQJCWTWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S/c14-7-13-16-11-6-9(15)3-4-12(11)17(13)8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole has a molecular weight of 301.24 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 80585864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).