2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole

C14H16ClFN2S — CID 80585779

IUPAC2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1CC1CCCS1
InChIInChI=1S/C14H16ClFN2S/c1-9(15)14-17-12-5-4-10(16)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyOIQJULNQGRFXEG-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.37
Rot. Bonds3

About 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole

2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole (PubChem CID 80585779) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
PubChem CID80585779
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC Name2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1CC1CCCS1
InChIInChI=1S/C14H16ClFN2S/c1-9(15)14-17-12-5-4-10(16)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyOIQJULNQGRFXEG-UHFFFAOYSA-N
XLogP4.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.37
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-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole (CID 80585779) is 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole is CC(Cl)c1nc2ccc(F)cc2n1CC1CCCS1.
What is the InChIKey of 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole?
The InChIKey is OIQJULNQGRFXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c1-9(15)14-17-12-5-4-10(16)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3.
What are the key properties of 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole?
2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole has a molecular weight of 298.81 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 80585779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).