4-hydroxy-1λ6-thiane-1,1-dione

• ChemBase ID: 57474
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: C1C(CCS(=O)(=O)C1)O
• Canonical SMILES: OC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H10O3S/c6-5-1-3-9(7,8)4-2-5/h5-6H,1-4H2
• InChIKey: JABSMKPYEZTJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1λ^6-thiane-1,1-dione; 4-hydroxy-1$l^{6}-thiane-1,1-dione
• IUPAC Traditional name: 4-hydroxy-1λ^6-thiane-1,1-dione; 4-hydroxy-1$l^{6}-thiane-1,1-dione
• Synonyms: Tetrahydro-2H-thiopyran-4-ol 1,1-dioxide; 4-Hydroxytetrahydro-2H-thiopyran 1,1-dioxide; Tetrahydro-2H-thiopyran-4-ol 1,1-dioxide; 1,1-Dioxo-hexahydro-2H-thiopyran-4-ol

Database IDs

• CAS Number: 194152-05-1
• MDL Number: MFCD12152579
• PubChem SID: 162062237
• PubChem CID: 45791255

CALCULATED PROPERTIES

• Acid pKa: 15.172884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6785337
• LogD (pH = 7.4): -1.6785337
• Log P: -1.6785337
• Molar Refractivity: 34.0913 cm^3
• Polarizability: 14.098563 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C5H10O3S

DETAILS

Sigma Aldrich - CBR00169

Other Notes
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Legal Information
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