2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid

• ChemBase ID: 244409
• Molecular Formular: C8H9NO2S2
• Molecular Mass: 215.29256
• Monoisotopic Mass: 215.00747053
• SMILES: c1(c(sc2c1CCSC2)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)sc2c1CCSC2
• InChI: InChI=1S/C8H9NO2S2/c9-7-6(8(10)11)4-1-2-12-3-5(4)13-7/h1-3,9H2,(H,10,11)
• InChIKey: KJRCJPRGCXZYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• Synonyms: 2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid

Database IDs

• MDL Number: MFCD22628523
• PubChem SID: 164300319
• PubChem CID: 59373388

CALCULATED PROPERTIES

• Acid pKa: 4.1557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97722197
• LogD (pH = 7.4): -0.7251845
• Log P: 2.3379195
• Molar Refractivity: 55.0727 cm^3
• Polarizability: 20.317415 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%