1,4-dioxaspiro[4.5]decane-8-thiol

• ChemBase ID: 265739
• Molecular Formular: C8H14O2S
• Molecular Mass: 174.26056
• Monoisotopic Mass: 174.07145069
• SMILES: C12(OCCO1)CCC(S)CC2
• Canonical SMILES: SC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C8H14O2S/c11-7-1-3-8(4-2-7)9-5-6-10-8/h7,11H,1-6H2
• InChIKey: GLNUNPNRGZFERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.5]decane-8-thiol
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]decane-8-thiol
• Synonyms: 1,4-dioxaspiro[4.5]decane-8-thiol

Database IDs

• MDL Number: MFCD11193812
• PubChem SID: 164321649
• PubChem CID: 28974863

CALCULATED PROPERTIES

• Acid pKa: 10.063051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5091964
• LogD (pH = 7.4): 1.5083328
• Log P: 1.5092075
• Molar Refractivity: 46.2443 cm^3
• Polarizability: 18.459227 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%