1$l^{4}-thiane-1,4-dione

• ChemBase ID: 37485
• Molecular Formular: C5H8O2S
• Molecular Mass: 132.18082
• Monoisotopic Mass: 132.0245005
• SMILES: S1(=O)CCC(=O)CC1
• Canonical SMILES: O=C1CCS(=O)CC1
• InChI: InChI=1S/C5H8O2S/c6-5-1-3-8(7)4-2-5/h1-4H2
• InChIKey: CZSXIGLHRRJGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{4}-thiane-1,4-dione; 1λ^4-thiane-1,4-dione
• IUPAC Traditional name: 1$l^{4}-thiane-1,4-dione; 1λ^4-thiane-1,4-dione
• Synonyms: Tetrahydro-4H-thiopyran-4-one 1-oxide; 1$l^{4}-thiane-1,4-dione

Database IDs

• MDL Number: MFCD03426617
• PubChem SID: 161000792
• PubChem CID: 544260

CALCULATED PROPERTIES

• Acid pKa: 19.052961
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1205239
• LogD (pH = 7.4): -1.1205239
• Log P: -1.1205239
• Molar Refractivity: 33.1452 cm^3
• Polarizability: 12.93956 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -1.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%