2-{[(3Z)-3-(1-aminoethylidene)-3-cyano-2-oxopropyl]sulfanyl}acetic acid

• ChemBase ID: 229893
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: C(=C(\N)/C)(/C#N)\C(=O)CSCC(=O)O
• Canonical SMILES: N#C/C(=C(/N)\C)/C(=O)CSCC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c1-5(10)6(2-9)7(11)3-14-4-8(12)13/h3-4,10H2,1H3,(H,12,13)/b6-5-
• InChIKey: NGAIQVYKUDLMAZ-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3Z)-3-(1-aminoethylidene)-3-cyano-2-oxopropyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(3Z)-3-(1-aminoethylidene)-3-cyano-2-oxopropyl]sulfanyl}acetic acid
• Synonyms: (4-Amino-3-cyano-2-oxo-pent-3-enylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD06660643
• PubChem SID: 164285803
• PubChem CID: 16226676

CALCULATED PROPERTIES

• Acid pKa: 2.861575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.352302
• LogD (pH = 7.4): -4.1955953
• Log P: -0.95782363
• Molar Refractivity: 54.0628 cm^3
• Polarizability: 19.968035 Å^3
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%