3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one

C13H12O2S — CID 6274795

IUPAC3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1OC(=O)C=C1Sc1ccccc1
InChIInChI=1S/C13H12O2S/c1-2-6-11-12(9-13(14)15-11)16-10-7-4-3-5-8-10/h2-9,11H,1H3/b6-2+
InChIKeyAIIABBHFJKXFOP-QHHAFSJGSA-N
MW232.30 g/mol
LogP3.16
Rot. Bonds3

About 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one

3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one (PubChem CID 6274795) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one
PubChem CID6274795
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1OC(=O)C=C1Sc1ccccc1
InChIInChI=1S/C13H12O2S/c1-2-6-11-12(9-13(14)15-11)16-10-7-4-3-5-8-10/h2-9,11H,1H3/b6-2+
InChIKeyAIIABBHFJKXFOP-QHHAFSJGSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one 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 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
The IUPAC name of 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one (CID 6274795) is 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
The canonical SMILES for 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one is C/C=C/C1OC(=O)C=C1Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
The InChIKey is AIIABBHFJKXFOP-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H12O2S/c1-2-6-11-12(9-13(14)15-11)16-10-7-4-3-5-8-10/h2-9,11H,1H3/b6-2+.
What are the key properties of 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one has a molecular weight of 232.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-2-[(E)-prop-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 6274795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).