1$l^{6}-thiane-1,1,3-trione

• ChemBase ID: 65190
• Molecular Formular: C5H8O3S
• Molecular Mass: 148.18022
• Monoisotopic Mass: 148.01941512
• SMILES: C1CCS(=O)(=O)CC1=O
• Canonical SMILES: O=C1CCCS(=O)(=O)C1
• InChI: InChI=1S/C5H8O3S/c6-5-2-1-3-9(7,8)4-5/h1-4H2
• InChIKey: UCVLBKIDCLECCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6}-thiane-1,1,3-trione; 1λ^6-thiane-1,1,3-trione
• IUPAC Traditional name: 1$l^{6}-thiane-1,1,3-trione; 1λ^6-thiane-1,1,3-trione
• Synonyms: Dihydro-2H-thiopyran-3(4H)-one-1,1-dioxide; 1$l^{6}-thiane-1,1,3-trione

Database IDs

• CAS Number: 29431-37-6
• MDL Number: MFCD16622215
• PubChem SID: 162030929
• PubChem CID: 11815935

CALCULATED PROPERTIES

• Acid pKa: 9.335444
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.65766644
• LogD (pH = 7.4): -0.6626061
• Log P: -0.6576031
• Molar Refractivity: 32.732 cm^3
• Polarizability: 13.56501 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -1.324

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%