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

C23H25FO3S — CID 123199288

IUPAC6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccc(F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C23H25FO3S/c1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyORCRTTFPJSWVFI-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.15
Rot. Bonds5

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

6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (PubChem CID 123199288) has the molecular formula C23H25FO3S and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
PubChem CID123199288
Molecular FormulaC23H25FO3S
Molecular Weight400.52 g/mol
Exact Mass400.15
IUPAC Name6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccc(F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C23H25FO3S/c1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyORCRTTFPJSWVFI-UHFFFAOYSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The IUPAC name of 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (CID 123199288) is 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The canonical SMILES for 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is Cc1cc(C)c(C2C(=O)CC(C(C)CSc3ccc(F)cc3)OC2=O)c(C)c1.
What is the InChIKey of 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The InChIKey is ORCRTTFPJSWVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO3S/c1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18/h5-10,16,20,22H,11-12H2,1-4H3.
What are the key properties of 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione has a molecular weight of 400.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is sourced from PubChem (CID 123199288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).