8-methyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride

• ChemBase ID: 51017
• Molecular Formular: C8H17ClN2S
• Molecular Mass: 208.75198
• Monoisotopic Mass: 208.08009723
• SMILES: C12(CCN(CC1)C)NCCS2.Cl
• Canonical SMILES: CN1CCC2(CC1)NCCS2.Cl
• InChI: InChI=1S/C8H16N2S.ClH/c1-10-5-2-8(3-6-10)9-4-7-11-8;/h9H,2-7H2,1H3;1H
• InChIKey: OZLQBWUSAZVWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride
• IUPAC Traditional name: 8-methyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride
• Synonyms: 8-Methyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride

Database IDs

• MDL Number: MFCD14584835
• PubChem SID: 162055780
• PubChem CID: 50853149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.3652315
• LogD (pH = 7.4): -1.9660484
• Log P: 1.0645427
• Molar Refractivity: 49.7968 cm^3
• Polarizability: 20.13447 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

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

Product Information

• Purity: >95%