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

• ChemBase ID: 50993
• Molecular Formular: C8H16ClNS
• Molecular Mass: 193.73734
• Monoisotopic Mass: 193.0691982
• SMILES: C12(NCCS1)CCCCC2.Cl
• Canonical SMILES: C1CCC2(CC1)NCCS2.Cl
• InChI: InChI=1S/C8H15NS.ClH/c1-2-4-8(5-3-1)9-6-7-10-8;/h9H,1-7H2;1H
• InChIKey: IOASODGEZSLHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933-41-5
• MDL Number: MFCD14584815
• PubChem SID: 162055756
• PubChem CID: 14155911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1014943
• LogD (pH = 7.4): 0.33284196
• Log P: 1.9589174
• Molar Refractivity: 46.4079 cm^3
• Polarizability: 18.610651 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

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

Product Information

• Purity: >95%