1-oxa-6λ6-thiaspiro[2.5]octane-6,6-dione

• ChemBase ID: 240631
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: S1(=O)(=O)CCC2(OC2)CC1
• Canonical SMILES: O=S1(=O)CCC2(CC1)CO2
• InChI: InChI=1S/C6H10O3S/c7-10(8)3-1-6(2-4-10)5-9-6/h1-5H2
• InChIKey: ROXDNVLSYUMDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-6λ^6-thiaspiro[2.5]octane-6,6-dione
• IUPAC Traditional name: 1-oxa-6λ^6-thiaspiro[2.5]octane-6,6-dione
• Synonyms: 1-oxa-6$l^{6}-thiaspiro[2.5]octane-6,6-dione

Database IDs

• MDL Number: MFCD17218309
• PubChem SID: 164296541
• PubChem CID: 12332011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2831634
• LogD (pH = 7.4): -1.2831634
• Log P: -1.2831634
• Molar Refractivity: 36.7631 cm^3
• Polarizability: 15.281483 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -2.06

Product Information

• Purity: 95%