2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole

C12H14ClFN2OS — CID 103593989

IUPAC2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CCS(C)=O
InChIInChI=1S/C12H14ClFN2OS/c1-8-5-11-10(6-9(8)14)15-12(7-13)16(11)3-4-18(2)17/h5-6H,3-4,7H2,1-2H3
InChIKeyRVSWFFJMTKZYMZ-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.60
Rot. Bonds4

About 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole

2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole (PubChem CID 103593989) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole
PubChem CID103593989
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.78 g/mol
Exact Mass288.05
IUPAC Name2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CCS(C)=O
InChIInChI=1S/C12H14ClFN2OS/c1-8-5-11-10(6-9(8)14)15-12(7-13)16(11)3-4-18(2)17/h5-6H,3-4,7H2,1-2H3
InChIKeyRVSWFFJMTKZYMZ-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.60
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-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897
2-[2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 103593695
1-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 103593564
3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 103593840
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 103593623
2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
CID 103593940
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 103593596
1-(2-ethylsulfinylethyl)-5-fluoro-6-methylbenzimidazol-2-amine
CID 103593147
2-(chloromethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-6-methylbenzimidazole
CID 103593765
2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 103593869
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole (CID 103593989) is 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole is Cc1cc2c(cc1F)nc(CCl)n2CCS(C)=O.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole?
The InChIKey is RVSWFFJMTKZYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-8-5-11-10(6-9(8)14)15-12(7-13)16(11)3-4-18(2)17/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole?
2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole has a molecular weight of 288.78 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole is sourced from PubChem (CID 103593989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).