2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole

C15H18ClFN2S — CID 103593869

IUPAC2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CC1CCCCS1
InChIInChI=1S/C15H18ClFN2S/c1-10-6-14-13(7-12(10)17)18-15(8-16)19(14)9-11-4-2-3-5-20-11/h6-7,11H,2-5,8-9H2,1H3
InChIKeyGZOVJGBDFYCTAQ-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.51
Rot. Bonds3

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

2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole (PubChem CID 103593869) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
PubChem CID103593869
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC Name2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CC1CCCCS1
InChIInChI=1S/C15H18ClFN2S/c1-10-6-14-13(7-12(10)17)18-15(8-16)19(14)9-11-4-2-3-5-20-11/h6-7,11H,2-5,8-9H2,1H3
InChIKeyGZOVJGBDFYCTAQ-UHFFFAOYSA-N
XLogP4.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.51
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 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole (CID 103593869) is 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole is Cc1cc2c(cc1F)nc(CCl)n2CC1CCCCS1.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole?
The InChIKey is GZOVJGBDFYCTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-10-6-14-13(7-12(10)17)18-15(8-16)19(14)9-11-4-2-3-5-20-11/h6-7,11H,2-5,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole?
2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole has a molecular weight of 312.84 g/mol, XLogP of 4.51, 3 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-(thian-2-ylmethyl)benzimidazole is sourced from PubChem (CID 103593869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).