1,4-dithiaspiro[4.5]decan-8-ol

• ChemBase ID: 88108
• Molecular Formular: C8H14OS2
• Molecular Mass: 190.32616
• Monoisotopic Mass: 190.04860707
• SMILES: OC1CCC2(CC1)SCCS2
• Canonical SMILES: OC1CCC2(CC1)SCCS2
• InChI: InChI=1S/C8H14OS2/c9-7-1-3-8(4-2-7)10-5-6-11-8/h7,9H,1-6H2
• InChIKey: LAURNNUYMVKSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dithiaspiro[4.5]decan-8-ol
• IUPAC Traditional name: 1,4-dithiaspiro[4.5]decan-8-ol
• Synonyms: 1,4-Dithiaspiro[4.5]decan-8-ol; 8-Hydroxy-1,4-dithiaspiro[4.5]decane

Database IDs

• CAS Number: 22428-86-0
• PubChem SID: 162075147
• PubChem CID: 316413

CALCULATED PROPERTIES

• Acid pKa: 15.25425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4176375
• LogD (pH = 7.4): 1.4176375
• Log P: 1.4176375
• Molar Refractivity: 52.6265 cm^3
• Polarizability: 20.760836 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant