1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole

C13H12F2N2S — CID 67763633

IUPAC1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole
SMILESFC(F)=CCCSc1ccccc1-n1ccnc1
InChIInChI=1S/C13H12F2N2S/c14-13(15)6-3-9-18-12-5-2-1-4-11(12)17-8-7-16-10-17/h1-2,4-8,10H,3,9H2
InChIKeyVZGXUUIAJQXFEO-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.13
Rot. Bonds5

About 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole

1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole (PubChem CID 67763633) has the molecular formula C13H12F2N2S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole
PubChem CID67763633
Molecular FormulaC13H12F2N2S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole
SMILESFC(F)=CCCSc1ccccc1-n1ccnc1
InChIInChI=1S/C13H12F2N2S/c14-13(15)6-3-9-18-12-5-2-1-4-11(12)17-8-7-16-10-17/h1-2,4-8,10H,3,9H2
InChIKeyVZGXUUIAJQXFEO-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole?
The IUPAC name of 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole (CID 67763633) is 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole.
What is the SMILES notation for 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole?
The canonical SMILES for 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole is FC(F)=CCCSc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole?
The InChIKey is VZGXUUIAJQXFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2S/c14-13(15)6-3-9-18-12-5-2-1-4-11(12)17-8-7-16-10-17/h1-2,4-8,10H,3,9H2.
What are the key properties of 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole?
1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole has a molecular weight of 266.32 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluorobut-3-enylsulfanyl)phenyl]imidazole is sourced from PubChem (CID 67763633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).