3-aminothiane-3-carboxylic acid

• ChemBase ID: 243652
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C1(C(=O)O)(N)CSCCC1
• Canonical SMILES: OC(=O)C1(N)CCCSC1
• InChI: InChI=1S/C6H11NO2S/c7-6(5(8)9)2-1-3-10-4-6/h1-4,7H2,(H,8,9)
• InChIKey: CEBWQLZTRFNDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08669346
• PubChem SID: 164299562
• PubChem CID: 53401099

CALCULATED PROPERTIES

• Acid pKa: 2.3399246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0275242
• LogD (pH = 7.4): -2.030895
• Log P: -2.027454
• Molar Refractivity: 40.4295 cm^3
• Polarizability: 16.187403 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -1.412

Product Information

• Purity: 95%