6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

C23H25FO4S — CID 123348532

IUPAC6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CS(=O)c3cccc(F)c3)OC2=O)c(C)c1
InChIInChI=1S/C23H25FO4S/c1-13-8-14(2)21(15(3)9-13)22-19(25)11-20(28-23(22)26)16(4)12-29(27)18-7-5-6-17(24)10-18/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyIDARNVZXJKKOQC-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.16
Rot. Bonds5

About 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (PubChem CID 123348532) has the molecular formula C23H25FO4S and a molecular weight of 416.51 g/mol. Its IUPAC name is 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
PubChem CID123348532
Molecular FormulaC23H25FO4S
Molecular Weight416.51 g/mol
Exact Mass416.15
IUPAC Name6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CS(=O)c3cccc(F)c3)OC2=O)c(C)c1
InChIInChI=1S/C23H25FO4S/c1-13-8-14(2)21(15(3)9-13)22-19(25)11-20(28-23(22)26)16(4)12-29(27)18-7-5-6-17(24)10-18/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyIDARNVZXJKKOQC-UHFFFAOYSA-N
XLogP4.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione 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 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The IUPAC name of 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (CID 123348532) is 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The canonical SMILES for 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is Cc1cc(C)c(C2C(=O)CC(C(C)CS(=O)c3cccc(F)c3)OC2=O)c(C)c1.
What is the InChIKey of 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The InChIKey is IDARNVZXJKKOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO4S/c1-13-8-14(2)21(15(3)9-13)22-19(25)11-20(28-23(22)26)16(4)12-29(27)18-7-5-6-17(24)10-18/h5-10,16,20,22H,11-12H2,1-4H3.
What are the key properties of 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione has a molecular weight of 416.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-fluorophenyl)sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is sourced from PubChem (CID 123348532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).