1-thia-4-azaspiro[4.4]nonane hydrochloride

• ChemBase ID: 51309
• Molecular Formular: C7H14ClNS
• Molecular Mass: 179.71076
• Monoisotopic Mass: 179.05354813
• SMILES: C12(NCCS1)CCCC2.Cl
• Canonical SMILES: C1CCC2(C1)NCCS2.Cl
• InChI: InChI=1S/C7H13NS.ClH/c1-2-4-7(3-1)8-5-6-9-7;/h8H,1-6H2;1H
• InChIKey: FWIRLOGHFYJXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-thia-4-azaspiro[4.4]nonane hydrochloride
• IUPAC Traditional name: 1-thia-4-azaspiro[4.4]nonane hydrochloride
• Synonyms: 1-Thia-4-azaspiro[4.4]nonane hydrochloride

Database IDs

• MDL Number: MFCD16140324
• PubChem SID: 162056072
• PubChem CID: 50853174

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5220459
• LogD (pH = 7.4): -0.048001133
• Log P: 1.5143487
• Molar Refractivity: 41.8069 cm^3
• Polarizability: 16.765676 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

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

Product Information

• Purity: >95%