2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole

C15H20ClFN2OS — CID 103594025

IUPAC2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CCC(C)S(C)=O
InChIInChI=1S/C15H20ClFN2OS/c1-9-7-14-13(8-12(9)17)18-15(11(3)16)19(14)6-5-10(2)21(4)20/h7-8,10-11H,5-6H2,1-4H3
InChIKeyXSEMNWSNDFZLDZ-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.94
Rot. Bonds5

About 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole

2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole (PubChem CID 103594025) has the molecular formula C15H20ClFN2OS and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
PubChem CID103594025
Molecular FormulaC15H20ClFN2OS
Molecular Weight330.86 g/mol
Exact Mass330.10
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CCC(C)S(C)=O
InChIInChI=1S/C15H20ClFN2OS/c1-9-7-14-13(8-12(9)17)18-15(11(3)16)19(14)6-5-10(2)21(4)20/h7-8,10-11H,5-6H2,1-4H3
InChIKeyXSEMNWSNDFZLDZ-UHFFFAOYSA-N
XLogP3.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.94
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-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
CID 103593935
2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825
3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide
CID 103593946
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 103593783
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole
CID 113480263
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
CID 103594085
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole
CID 107297304
2-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375787
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole (CID 103594025) is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2CCC(C)S(C)=O.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole?
The InChIKey is XSEMNWSNDFZLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2OS/c1-9-7-14-13(8-12(9)17)18-15(11(3)16)19(14)6-5-10(2)21(4)20/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole has a molecular weight of 330.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole is sourced from PubChem (CID 103594025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).