3-aminothietane-3-carboxylic acid

• ChemBase ID: 65277
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: S1CC(C1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CSC1
• InChI: InChI=1S/C4H7NO2S/c5-4(3(6)7)1-8-2-4/h1-2,5H2,(H,6,7)
• InChIKey: JEDSDHIXKWUWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminothietane-3-carboxylic acid
• IUPAC Traditional name: 3-aminothietane-3-carboxylic acid
• Synonyms: 3-Aminothietane-3-carboxylic acid

Database IDs

• CAS Number: 138650-26-7
• MDL Number: MFCD12547204
• PubChem SID: 162031016
• PubChem CID: 15024263

CALCULATED PROPERTIES

• Acid pKa: 2.0785897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7602675
• LogD (pH = 7.4): -2.7726336
• Log P: -2.760452
• Molar Refractivity: 31.0735 cm^3
• Polarizability: 12.53685 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%