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

• ChemBase ID: 247830
• Molecular Formular: C8H15ClN2OS
• Molecular Mass: 222.7355
• Monoisotopic Mass: 222.05936179
• SMILES: N1(C2(SCC1=O)CCNCC2)C.Cl
• Canonical SMILES: O=C1CSC2(N1C)CCNCC2.Cl
• InChI: InChI=1S/C8H14N2OS.ClH/c1-10-7(11)6-12-8(10)2-4-9-5-3-8;/h9H,2-6H2,1H3;1H
• InChIKey: ZNQGIMPFNZRDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303740
• PubChem CID: 71758318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0830364
• LogD (pH = 7.4): -2.1337535
• Log P: 0.11264252
• Molar Refractivity: 49.4223 cm^3
• Polarizability: 19.821674 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): -0.435

Product Information

• Purity: 95%