3-aminothiolane-3-carboxylic acid

• ChemBase ID: 259643
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C1(C(=O)O)(N)CCSC1
• Canonical SMILES: OC(=O)C1(N)CSCC1
• InChI: InChI=1S/C5H9NO2S/c6-5(4(7)8)1-2-9-3-5/h1-3,6H2,(H,7,8)
• InChIKey: SAKWWHXZZFRWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminothiolane-3-carboxylic acid
• IUPAC Traditional name: 3-aminothiolane-3-carboxylic acid
• Synonyms: 3-aminothiolane-3-carboxylic acid

Database IDs

• CAS Number: 32418-99-8
• MDL Number: MFCD01318281
• PubChem SID: 164315553
• PubChem CID: 13893658

CALCULATED PROPERTIES

• Acid pKa: 2.2316427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5449283
• LogD (pH = 7.4): -2.5485523
• Log P: -2.5449011
• Molar Refractivity: 35.7849 cm^3
• Polarizability: 14.359582 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.206

Product Information

• Purity: 95%