5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole

C12H13Cl3N2OS — CID 113480263

IUPAC5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(Cl)cc2n1CCS(C)=O
InChIInChI=1S/C12H13Cl3N2OS/c1-7(13)12-16-10-5-8(14)9(15)6-11(10)17(12)3-4-19(2)18/h5-7H,3-4H2,1-2H3
InChIKeyFIUXPOWLQADNOV-UHFFFAOYSA-N
MW339.68 g/mol
LogP4.02
Rot. Bonds4

About 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole

5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole (PubChem CID 113480263) has the molecular formula C12H13Cl3N2OS and a molecular weight of 339.68 g/mol. Its IUPAC name is 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole
PubChem CID113480263
Molecular FormulaC12H13Cl3N2OS
Molecular Weight339.68 g/mol
Exact Mass337.98
IUPAC Name5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(Cl)cc2n1CCS(C)=O
InChIInChI=1S/C12H13Cl3N2OS/c1-7(13)12-16-10-5-8(14)9(15)6-11(10)17(12)3-4-19(2)18/h5-7H,3-4H2,1-2H3
InChIKeyFIUXPOWLQADNOV-UHFFFAOYSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole?
The IUPAC name of 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole (CID 113480263) is 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole is CC(Cl)c1nc2cc(Cl)c(Cl)cc2n1CCS(C)=O.
What is the InChIKey of 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole?
The InChIKey is FIUXPOWLQADNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2OS/c1-7(13)12-16-10-5-8(14)9(15)6-11(10)17(12)3-4-19(2)18/h5-7H,3-4H2,1-2H3.
What are the key properties of 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole?
5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole has a molecular weight of 339.68 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole is sourced from PubChem (CID 113480263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).