5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole

C14H15Cl3N2S — CID 80724759

IUPAC5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCC1(Cn2c(CCl)nc3cc(Cl)c(Cl)cc32)CCCS1
InChIInChI=1S/C14H15Cl3N2S/c1-14(3-2-4-20-14)8-19-12-6-10(17)9(16)5-11(12)18-13(19)7-15/h5-6H,2-4,7-8H2,1H3
InChIKeyGJBUTBNJFQAAQO-UHFFFAOYSA-N
MW349.71 g/mol
LogP5.37
Rot. Bonds3

About 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole

5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (PubChem CID 80724759) has the molecular formula C14H15Cl3N2S and a molecular weight of 349.71 g/mol. Its IUPAC name is 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
PubChem CID80724759
Molecular FormulaC14H15Cl3N2S
Molecular Weight349.71 g/mol
Exact Mass348.00
IUPAC Name5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCC1(Cn2c(CCl)nc3cc(Cl)c(Cl)cc32)CCCS1
InChIInChI=1S/C14H15Cl3N2S/c1-14(3-2-4-20-14)8-19-12-6-10(17)9(16)5-11(12)18-13(19)7-15/h5-6H,2-4,7-8H2,1H3
InChIKeyGJBUTBNJFQAAQO-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.71
LogP ≤ 55.37
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

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
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468
1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
CID 80724306
2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine
CID 115323188
2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 80723956
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66087529
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479149
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80723973
5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66112399
1-[[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105419419
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The IUPAC name of 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (CID 80724759) is 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is CC1(Cn2c(CCl)nc3cc(Cl)c(Cl)cc32)CCCS1.
What is the InChIKey of 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The InChIKey is GJBUTBNJFQAAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2S/c1-14(3-2-4-20-14)8-19-12-6-10(17)9(16)5-11(12)18-13(19)7-15/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole has a molecular weight of 349.71 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is sourced from PubChem (CID 80724759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).