(3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one

C17H11F3O3S — CID 2486056

IUPAC(3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H11F3O3S/c18-17(19,20)13-5-3-4-11(9-13)8-12-10-24(22,23)15-7-2-1-6-14(15)16(12)21/h1-9H,10H2/b12-8+
InChIKeyUSNWKZVXAQTEEJ-XYOKQWHBSA-N
MW352.33 g/mol
LogP3.76
Rot. Bonds1

About (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one

(3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one (PubChem CID 2486056) has the molecular formula C17H11F3O3S and a molecular weight of 352.33 g/mol. Its IUPAC name is (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one
PubChem CID2486056
Molecular FormulaC17H11F3O3S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Name(3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H11F3O3S/c18-17(19,20)13-5-3-4-11(9-13)8-12-10-24(22,23)15-7-2-1-6-14(15)16(12)21/h1-9H,10H2/b12-8+
InChIKeyUSNWKZVXAQTEEJ-XYOKQWHBSA-N
XLogP3.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-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 (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one (CID 2486056) is (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2)CS(=O)(=O)c2ccccc21.
What is the InChIKey of (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one?
The InChIKey is USNWKZVXAQTEEJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H11F3O3S/c18-17(19,20)13-5-3-4-11(9-13)8-12-10-24(22,23)15-7-2-1-6-14(15)16(12)21/h1-9H,10H2/b12-8+.
What are the key properties of (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one?
(3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one has a molecular weight of 352.33 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1-dioxo-3-[[3-(trifluoromethyl)phenyl]methylidene]thiochromen-4-one is sourced from PubChem (CID 2486056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).