(8S)-10-oxo-6-thia-9-azaspiro[4.5]decane-8-carboxylic acid

• ChemBase ID: 253455
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: N1C(=O)C2(SC[C@@H]1C(=O)O)CCCC2
• Canonical SMILES: OC(=O)[C@H]1CSC2(C(=O)N1)CCCC2
• InChI: InChI=1S/C9H13NO3S/c11-7(12)6-5-14-9(8(13)10-6)3-1-2-4-9/h6H,1-5H2,(H,10,13)(H,11,12)/t6-/m1/s1
• InChIKey: LDSWDQBHTRFIAY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-10-oxo-6-thia-9-azaspiro[4.5]decane-8-carboxylic acid
• IUPAC Traditional name: (8S)-10-oxo-6-thia-9-azaspiro[4.5]decane-8-carboxylic acid
• Synonyms: (8S)-10-oxo-6-thia-9-azaspiro[4.5]decane-8-carboxylic acid

Database IDs

• MDL Number: MFCD09040518
• PubChem SID: 164309365
• PubChem CID: 16227831

CALCULATED PROPERTIES

• Acid pKa: 3.8096185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0443656
• LogD (pH = 7.4): -2.6094005
• Log P: 0.6485406
• Molar Refractivity: 52.3599 cm^3
• Polarizability: 20.724627 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%