4-bromo-1λ6-thiane-1,1-dione

• ChemBase ID: 236505
• Molecular Formular: C5H9BrO2S
• Molecular Mass: 213.09276
• Monoisotopic Mass: 211.95066253
• SMILES: S1(=O)(=O)CCC(CC1)Br
• Canonical SMILES: BrC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H9BrO2S/c6-5-1-3-9(7,8)4-2-5/h5H,1-4H2
• InChIKey: OSWSSZXHGBDQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-bromo-1λ^6-thiane-1,1-dione
• Synonyms: 4-bromo-1$l^{6}-thiane-1,1-dione; 4-Bromo-2H-tetrahydro-thiopyran 1,1-dioxide

Database IDs

• CAS Number: 38690-84-5
• MDL Number: MFCD16045744
• PubChem SID: 164292415
• PubChem CID: 61563259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1384466
• LogD (pH = 7.4): -0.1384466
• Log P: -0.1384466
• Molar Refractivity: 40.1258 cm^3
• Polarizability: 16.337185 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.152

Product Information

• Purity: 95%; 98%