4-methyl-1-thia-4,7-diazaspiro[4.4]nonan-3-one

• ChemBase ID: 248387
• Molecular Formular: C7H12N2OS
• Molecular Mass: 172.24798
• Monoisotopic Mass: 172.06703401
• SMILES: N1(C2(SCC1=O)CCNC2)C
• Canonical SMILES: O=C1CSC2(N1C)CNCC2
• InChI: InChI=1S/C7H12N2OS/c1-9-6(10)4-11-7(9)2-3-8-5-7/h8H,2-5H2,1H3
• InChIKey: RWOPZARWVINHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-thia-4,7-diazaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 4-methyl-1-thia-4,7-diazaspiro[4.4]nonan-3-one
• Synonyms: 4-methyl-1-thia-4,7-diazaspiro[4.4]nonan-3-one

Database IDs

• PubChem SID: 164304297
• PubChem CID: 71758468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3708038
• LogD (pH = 7.4): -2.5904846
• Log P: -0.1576606
• Molar Refractivity: 44.9705 cm^3
• Polarizability: 17.985863 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.461

Product Information

• Purity: null%