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

C15H18ClIN2S — CID 80723973

IUPAC2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CC1(C)CCCS1
InChIInChI=1S/C15H18ClIN2S/c1-10(16)14-18-12-8-11(17)4-5-13(12)19(14)9-15(2)6-3-7-20-15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyGWKXIWOSYLYOQP-UHFFFAOYSA-N
MW420.75 g/mol
LogP5.23
Rot. Bonds3

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

2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (PubChem CID 80723973) has the molecular formula C15H18ClIN2S and a molecular weight of 420.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
PubChem CID80723973
Molecular FormulaC15H18ClIN2S
Molecular Weight420.75 g/mol
Exact Mass419.99
IUPAC Name2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CC1(C)CCCS1
InChIInChI=1S/C15H18ClIN2S/c1-10(16)14-18-12-8-11(17)4-5-13(12)19(14)9-15(2)6-3-7-20-15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyGWKXIWOSYLYOQP-UHFFFAOYSA-N
XLogP5.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724940
2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
CID 66081652
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
CID 66081269
2-(chloromethyl)-5-fluoro-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724370
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 66080074
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66081650
1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
CID 80724306
5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole
CID 80724652
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (CID 80723973) is 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1CC1(C)CCCS1.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The InChIKey is GWKXIWOSYLYOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIN2S/c1-10(16)14-18-12-8-11(17)4-5-13(12)19(14)9-15(2)6-3-7-20-15/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole has a molecular weight of 420.75 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is sourced from PubChem (CID 80723973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).