2-oxo-2H-chromene-3-carbothioamide

• ChemBase ID: 242978
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=S)N
• Canonical SMILES: NC(=S)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C10H7NO2S/c11-9(14)7-5-6-3-1-2-4-8(6)13-10(7)12/h1-5H,(H2,11,14)
• InChIKey: NNHJYDSWYAVKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromene-3-carbothioamide
• IUPAC Traditional name: 2-oxochromene-3-carbothioamide
• Synonyms: 2-oxo-2H-chromene-3-carbothioamide

Database IDs

• CAS Number: 69015-65-2
• MDL Number: MFCD00488459
• PubChem SID: 164298888
• PubChem CID: 774746

CALCULATED PROPERTIES

• Acid pKa: 10.673535
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4535321
• LogD (pH = 7.4): 1.4537358
• Log P: 1.4535297
• Molar Refractivity: 57.436 cm^3
• Polarizability: 22.110786 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%