2-oxa-7-thiaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 266013
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: C1(=O)C2(CC(=O)O1)CSCC2
• Canonical SMILES: O=C1OC(=O)C2(C1)CSCC2
• InChI: InChI=1S/C7H8O3S/c8-5-3-7(6(9)10-5)1-2-11-4-7/h1-4H2
• InChIKey: PPOSGRJOBHVEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-7-thiaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 2-oxa-7-thiaspiro[4.4]nonane-1,3-dione
• Synonyms: 2-oxa-7-thiaspiro[4.4]nonane-1,3-dione

Database IDs

• MDL Number: MFCD11134348
• PubChem SID: 164321923
• PubChem CID: 43134868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61498624
• LogD (pH = 7.4): 0.61498624
• Log P: 0.61498624
• Molar Refractivity: 40.179 cm^3
• Polarizability: 16.149857 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%