3-amino-3-(thian-4-yl)propanoic acid

• ChemBase ID: 808999
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C(=O)(CC(C1CCSCC1)N)O
• Canonical SMILES: NC(C1CCSCC1)CC(=O)O
• InChI: InChI=1S/C8H15NO2S/c9-7(5-8(10)11)6-1-3-12-4-2-6/h6-7H,1-5,9H2,(H,10,11)
• InChIKey: HMYFCMXUSDSSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(thian-4-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(thian-4-yl)propanoic acid
• Synonyms: 3-AMINO-3-(TETRAHYDRO-2H-THIOPYRAN-4-YL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1288595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8149381
• LogD (pH = 7.4): -1.8004252
• Log P: -1.8005543
• Molar Refractivity: 49.6441 cm^3
• Polarizability: 19.851372 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%