1$l^{6}-thietane-1,1-dione

• ChemBase ID: 52874
• Molecular Formular: C3H6O2S
• Molecular Mass: 106.14354
• Monoisotopic Mass: 106.00885043
• SMILES: S1(=O)(=O)CCC1
• Canonical SMILES: O=S1(=O)CCC1
• InChI: InChI=1S/C3H6O2S/c4-6(5)2-1-3-6/h1-3H2
• InChIKey: FCFMKFHUNDYKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6}-thietane-1,1-dione
• IUPAC Traditional name: 1$l^{6}-thietane-1,1-dione
• Synonyms: Thietane 1,1-dioxide

Database IDs

• CAS Number: 5687-92-3
• MDL Number: MFCD00088478
• PubChem SID: 162057637
• PubChem CID: 265652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1081585
• LogD (pH = 7.4): -1.1081585
• Log P: -1.1081585
• Molar Refractivity: 23.2634 cm^3
• Polarizability: 9.774514 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%