8-oxa-1-thia-4-azaspiro[4.5]decane hydrochloride

• ChemBase ID: 51282
• Molecular Formular: C7H14ClNOS
• Molecular Mass: 195.71016
• Monoisotopic Mass: 195.04846275
• SMILES: C12(NCCS1)CCOCC2.Cl
• Canonical SMILES: O1CCC2(CC1)NCCS2.Cl
• InChI: InChI=1S/C7H13NOS.ClH/c1-4-9-5-2-7(1)8-3-6-10-7;/h8H,1-6H2;1H
• InChIKey: FJVPEMJMTREZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-1-thia-4-azaspiro[4.5]decane hydrochloride
• IUPAC Traditional name: 8-oxa-1-thia-4-azaspiro[4.5]decane hydrochloride
• Synonyms: 8-Oxa-1-thia-4-azaspiro[4.5]decane hydrochloride

Database IDs

• MDL Number: MFCD16140314
• PubChem SID: 162056045
• PubChem CID: 50853195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9342855
• LogD (pH = 7.4): -0.34195217
• Log P: 0.99892265
• Molar Refractivity: 42.8212 cm^3
• Polarizability: 17.453281 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 167 °C; 166-167°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%