1,4-dioxa-7-thiaspiro[4.4]nonane

• ChemBase ID: 82734
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: O1C2(OCC1)CCSC2
• Canonical SMILES: C1SCC2(C1)OCCO2
• InChI: InChI=1S/C6H10O2S/c1-4-9-5-6(1)7-2-3-8-6/h1-5H2
• InChIKey: RQALKBLYTUKBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxa-7-thiaspiro[4.4]nonane
• IUPAC Traditional name: 1,4-dioxa-7-thiaspiro[4.4]nonane
• Synonyms: 1,4-dioxa-7-thiaspiro[4.4]nonane

Database IDs

• CAS Number: 176-35-2
• MDL Number: MFCD00068021
• PubChem SID: 162069853
• PubChem CID: 2779018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0249019
• LogD (pH = 7.4): 1.0249019
• Log P: 1.0249019
• Molar Refractivity: 36.7005 cm^3
• Polarizability: 14.798062 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true