5-methyl-3-(2-phenylethyl)thiolane-2,4-dione

C13H14O2S — CID 174808941

IUPAC5-methyl-3-(2-phenylethyl)thiolane-2,4-dione
SMILESCC1SC(=O)C(CCc2ccccc2)C1=O
InChIInChI=1S/C13H14O2S/c1-9-12(14)11(13(15)16-9)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyOZDZVYNXVLGVAT-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.47
Rot. Bonds3

About 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione

5-methyl-3-(2-phenylethyl)thiolane-2,4-dione (PubChem CID 174808941) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(2-phenylethyl)thiolane-2,4-dione
PubChem CID174808941
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name5-methyl-3-(2-phenylethyl)thiolane-2,4-dione
SMILESCC1SC(=O)C(CCc2ccccc2)C1=O
InChIInChI=1S/C13H14O2S/c1-9-12(14)11(13(15)16-9)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyOZDZVYNXVLGVAT-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-3-(2-phenylethyl)thiolane-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

Related Compounds

3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione
CID 174808709
(3R,4S)-3-methyl-4-(2-phenylethyl)azetidin-2-one
CID 10559556
trans-(2R,3S)-2-methyl-3-(2-phenylethyl)cyclopentan-1-one
CID 102302633
1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 67491873
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
4-(2-phenylethyl)cyclohexan-1-one
CID 18980498
21,25,29,33-tetrakis(2-phenylethyl)-2,3,7,8,12,13,17,18-octathianonacyclo[17.15.1.120,34.04,32.06,30.09,28.011,26.014,24.016,22]hexatriaconta-1(35),4,6(30),9,11(26),14(24),15,19,22,27,31,34(36)-dodecaene
CID 132992541
1-methyl-3-(2-phenylethyl)pyrrolidin-2-one
CID 24974613
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
(3R,4S)-4-(2-phenylethyl)-3-propan-2-ylazetidin-2-one
CID 15422959
(4R,6R)-5-hydroxy-4,6-bis(2-phenylethyl)-1,3-diazinan-2-one
CID 101209097
6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
CID 23422502

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione?
The IUPAC name of 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione (CID 174808941) is 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione.
What is the SMILES notation for 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione?
The canonical SMILES for 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione is CC1SC(=O)C(CCc2ccccc2)C1=O.
What is the InChIKey of 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione?
The InChIKey is OZDZVYNXVLGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-9-12(14)11(13(15)16-9)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione?
5-methyl-3-(2-phenylethyl)thiolane-2,4-dione has a molecular weight of 234.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-phenylethyl)thiolane-2,4-dione is sourced from PubChem (CID 174808941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).