1-thia-4,8-diazaspiro[4.5]decan-3-one hydrochloride

• ChemBase ID: 50797
• Molecular Formular: C7H13ClN2OS
• Molecular Mass: 208.70892
• Monoisotopic Mass: 208.04371173
• SMILES: C12(NC(=O)CS1)CCNCC2.Cl
• Canonical SMILES: O=C1CSC2(N1)CCNCC2.Cl
• InChI: InChI=1S/C7H12N2OS.ClH/c10-6-5-11-7(9-6)1-3-8-4-2-7;/h8H,1-5H2,(H,9,10);1H
• InChIKey: XSSPUQBSLMXRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-thia-4,8-diazaspiro[4.5]decan-3-one hydrochloride
• IUPAC Traditional name: 1-thia-4,8-diazaspiro[4.5]decan-3-one hydrochloride
• Synonyms: 1-Thia-4,8-diazaspiro[4.5]decan-3-one hydrochloride

Database IDs

• MDL Number: MFCD14581672
• PubChem SID: 162055560
• PubChem CID: 50853289

CALCULATED PROPERTIES

• Acid pKa: 11.707553
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3066163
• LogD (pH = 7.4): -2.3566694
• Log P: -0.111033544
• Molar Refractivity: 44.5256 cm^3
• Polarizability: 17.985384 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 302 °C
• Hydrophobicity(logP): -1.107

Safety Information

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

Product Information

• Purity: >95%; 95%