1λ6-thiane-1,1,4-trione

• ChemBase ID: 57255
• Molecular Formular: C5H8O3S
• Molecular Mass: 148.18022
• Monoisotopic Mass: 148.01941512
• SMILES: S1(=O)(=O)CCC(=O)CC1
• Canonical SMILES: O=C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H8O3S/c6-5-1-3-9(7,8)4-2-5/h1-4H2
• InChIKey: XFMQGQAAHOGFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6-thiane-1,1,4-trione; 1$l^{6}-thiane-1,1,4-trione
• IUPAC Traditional name: 1λ^6-thiane-1,1,4-trione; 1$l^{6}-thiane-1,1,4-trione
• Synonyms: Tetrahydro-4H-thiopyran-4-one 1,1-dioxide; 4-Tetrahydrothiopyranone 1,1-dioxide; 1,1-Dioxo-tetrahydro-2H-thiopyran-4-one

Database IDs

• CAS Number: 17396-35-9
• MDL Number: MFCD00460698
• PubChem SID: 162062018
• PubChem CID: 262230

CALCULATED PROPERTIES

• Acid pKa: 17.968212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.01363
• LogD (pH = 7.4): -1.01363
• Log P: -1.01363
• Molar Refractivity: 32.8424 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: 167 - 169°C
• Hydrophobicity(logP): -1.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%