2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole

C12H14ClFN2OS — CID 113480256

IUPAC2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
SMILESCS(=O)CCn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C12H14ClFN2OS/c1-18(17)8-7-16-10-4-2-3-9(14)12(10)15-11(16)5-6-13/h2-4H,5-8H2,1H3
InChIKeyVLWNJVUBLITZDT-UHFFFAOYSA-N
MW288.77 g/mol
LogP2.34
Rot. Bonds5

About 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole

2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole (PubChem CID 113480256) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
PubChem CID113480256
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.77 g/mol
Exact Mass288.05
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
SMILESCS(=O)CCn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C12H14ClFN2OS/c1-18(17)8-7-16-10-4-2-3-9(14)12(10)15-11(16)5-6-13/h2-4H,5-8H2,1H3
InChIKeyVLWNJVUBLITZDT-UHFFFAOYSA-N
XLogP2.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.34
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-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole
CID 114041859
2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
CID 55174174
N-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 60788652
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
4-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]morpholine
CID 60788983
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295801
2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63959766
2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
CID 62991268
2-(2-chloroethyl)-4-fluoro-1-(thiophen-3-ylmethyl)benzimidazole
CID 55173723
2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
CID 60790466

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole (CID 113480256) is 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole is CS(=O)CCn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole?
The InChIKey is VLWNJVUBLITZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-18(17)8-7-16-10-4-2-3-9(14)12(10)15-11(16)5-6-13/h2-4H,5-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole has a molecular weight of 288.77 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole is sourced from PubChem (CID 113480256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).