5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole

C13H14ClFN2S2 — CID 71562811

IUPAC5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole
SMILESFc1cc2[nH]c(SSC3CCCCC3)nc2cc1Cl
InChIInChI=1S/C13H14ClFN2S2/c14-9-6-11-12(7-10(9)15)17-13(16-11)19-18-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)
InChIKeyAGVIBOJVIZGZCC-UHFFFAOYSA-N
MW316.85 g/mol
LogP5.43
Rot. Bonds3

About 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole

5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole (PubChem CID 71562811) has the molecular formula C13H14ClFN2S2 and a molecular weight of 316.85 g/mol. Its IUPAC name is 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole
PubChem CID71562811
Molecular FormulaC13H14ClFN2S2
Molecular Weight316.85 g/mol
Exact Mass316.03
IUPAC Name5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole
SMILESFc1cc2[nH]c(SSC3CCCCC3)nc2cc1Cl
InChIInChI=1S/C13H14ClFN2S2/c14-9-6-11-12(7-10(9)15)17-13(16-11)19-18-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)
InChIKeyAGVIBOJVIZGZCC-UHFFFAOYSA-N
XLogP5.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.85
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole?
The IUPAC name of 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole (CID 71562811) is 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole?
The canonical SMILES for 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole is Fc1cc2[nH]c(SSC3CCCCC3)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole?
The InChIKey is AGVIBOJVIZGZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S2/c14-9-6-11-12(7-10(9)15)17-13(16-11)19-18-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17).
What are the key properties of 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole?
5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole has a molecular weight of 316.85 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclohexyldisulfanyl)-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 71562811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).