6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

C23H26O3S — CID 123185010

IUPAC6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccccc3)OC2=O)c(C)c1
InChIInChI=1S/C23H26O3S/c1-14-10-15(2)21(16(3)11-14)22-19(24)12-20(26-23(22)25)17(4)13-27-18-8-6-5-7-9-18/h5-11,17,20,22H,12-13H2,1-4H3
InChIKeyDHHBTGUOCKMSLW-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.01
Rot. Bonds5

About 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (PubChem CID 123185010) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
PubChem CID123185010
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccccc3)OC2=O)c(C)c1
InChIInChI=1S/C23H26O3S/c1-14-10-15(2)21(16(3)11-14)22-19(24)12-20(26-23(22)25)17(4)13-27-18-8-6-5-7-9-18/h5-11,17,20,22H,12-13H2,1-4H3
InChIKeyDHHBTGUOCKMSLW-UHFFFAOYSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(1-phenylsulfanylpropan-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-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The IUPAC name of 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (CID 123185010) is 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The canonical SMILES for 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is Cc1cc(C)c(C2C(=O)CC(C(C)CSc3ccccc3)OC2=O)c(C)c1.
What is the InChIKey of 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The InChIKey is DHHBTGUOCKMSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-14-10-15(2)21(16(3)11-14)22-19(24)12-20(26-23(22)25)17(4)13-27-18-8-6-5-7-9-18/h5-11,17,20,22H,12-13H2,1-4H3.
What are the key properties of 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione has a molecular weight of 382.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is sourced from PubChem (CID 123185010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).