4-aminothiane-4-carboxylic acid

• ChemBase ID: 238759
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C(=O)(C1(N)CCSCC1)O
• Canonical SMILES: OC(=O)C1(N)CCSCC1
• InChI: InChI=1S/C6H11NO2S/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)
• InChIKey: WIPRZHGCPZSPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminothiane-4-carboxylic acid
• IUPAC Traditional name: 4-aminothiane-4-carboxylic acid
• Synonyms: 4-aminothiane-4-carboxylic acid; 4-AMINOTETRAHYDRO-2H-THIOPYRAN-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 39124-16-8
• MDL Number: MFCD06656113
• PubChem SID: 164294669
• PubChem CID: 336313

CALCULATED PROPERTIES

• Acid pKa: 2.333179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.329264
• LogD (pH = 7.4): -2.3307207
• Log P: -2.329143
• Molar Refractivity: 40.4963 cm^3
• Polarizability: 16.186703 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.514

Product Information

• Purity: 95%; 98%