8-chloro-9-(ethylsulfanyl)-1,4-dioxaspiro[4.4]non-8-en-7-one

• ChemBase ID: 190978
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: C1(=C(C(=O)CC21OCCO2)Cl)SCC
• Canonical SMILES: CCSC1=C(Cl)C(=O)CC21OCCO2
• InChI: InChI=1S/C9H11ClO3S/c1-2-14-8-7(10)6(11)5-9(8)12-3-4-13-9/h2-5H2,1H3
• InChIKey: XYZICBUHLWOZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-9-(ethylsulfanyl)-1,4-dioxaspiro[4.4]non-8-en-7-one
• IUPAC Traditional name: 8-chloro-9-(ethylsulfanyl)-1,4-dioxaspiro[4.4]non-8-en-7-one

Database IDs

• PubChem SID: 164246888
• PubChem CID: 3775482

CALCULATED PROPERTIES

• Acid pKa: 14.876924
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7632484
• LogD (pH = 7.4): 1.7632484
• Log P: 1.7632484
• Molar Refractivity: 57.3613 cm^3
• Polarizability: 22.086946 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds