3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one

C15H9FO3S — CID 56956896

IUPAC3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Sc1cccc(F)c1
InChIInChI=1S/C15H9FO3S/c16-9-4-3-5-10(8-9)20-14-13(17)11-6-1-2-7-12(11)19-15(14)18/h1-8,17H
InChIKeyPCCGOZGKDZUHMX-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.79
Rot. Bonds2

About 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one

3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one (PubChem CID 56956896) has the molecular formula C15H9FO3S and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one
PubChem CID56956896
Molecular FormulaC15H9FO3S
Molecular Weight288.30 g/mol
Exact Mass288.03
IUPAC Name3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Sc1cccc(F)c1
InChIInChI=1S/C15H9FO3S/c16-9-4-3-5-10(8-9)20-14-13(17)11-6-1-2-7-12(11)19-15(14)18/h1-8,17H
InChIKeyPCCGOZGKDZUHMX-UHFFFAOYSA-N
XLogP3.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-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-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one?
The IUPAC name of 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one (CID 56956896) is 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one.
What is the SMILES notation for 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one?
The canonical SMILES for 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1Sc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one?
The InChIKey is PCCGOZGKDZUHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FO3S/c16-9-4-3-5-10(8-9)20-14-13(17)11-6-1-2-7-12(11)19-15(14)18/h1-8,17H.
What are the key properties of 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one?
3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one has a molecular weight of 288.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfanyl-4-hydroxychromen-2-one is sourced from PubChem (CID 56956896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).