5-oxo-1,4-thiazepane-3-carboxylic acid

• ChemBase ID: 117174
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: N1C(C(=O)O)CSCCC1=O
• Canonical SMILES: O=C1CCSCC(N1)C(=O)O
• InChI: InChI=1S/C6H9NO3S/c8-5-1-2-11-3-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
• InChIKey: JICTZUFURQRLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1,4-thiazepane-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1,4-thiazepane-3-carboxylic acid
• Synonyms: 5-oxo-1,4-thiazepane-3-carboxylic acid

Database IDs

• MDL Number: MFCD20647766
• PubChem SID: 162102401
• PubChem CID: 14442188

CALCULATED PROPERTIES

• Acid pKa: 3.6961734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2922444
• LogD (pH = 7.4): -3.7967482
• Log P: -0.48973975
• Molar Refractivity: 40.5079 cm^3
• Polarizability: 15.96541 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.667

Product Information

• Purity: 95+%