(2E)-2-carbamothioyl-3-(2-hydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 243591
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: C(=C\c1c(O)cccc1)(/C(=S)N)\C(=O)O
• Canonical SMILES: OC(=O)/C(=C\c1ccccc1O)/C(=S)N
• InChI: InChI=1S/C10H9NO3S/c11-9(15)7(10(13)14)5-6-3-1-2-4-8(6)12/h1-5,12H,(H2,11,15)(H,13,14)/b7-5-
• InChIKey: QIKZKJFWFMPDKH-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-carbamothioyl-3-(2-hydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-carbamothioyl-3-(2-hydroxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-2-(aminocarbonothioyl)-3-(2-hydroxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD06378271
• PubChem SID: 164299501
• PubChem CID: 16226692

CALCULATED PROPERTIES

• Acid pKa: 3.4619188
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5256376
• LogD (pH = 7.4): -1.88971
• Log P: 1.502691
• Molar Refractivity: 60.9282 cm^3
• Polarizability: 23.217054 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 0.775

Product Information

• Purity: 95%