2-hydroxybenzene-1-carbothioamide

• ChemBase ID: 263567
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: c1(C(=S)N)c(O)cccc1
• Canonical SMILES: NC(=S)c1ccccc1O
• InChI: InChI=1S/C7H7NOS/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
• InChIKey: JFYIBFCXQUDFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzene-1-carbothioamide
• IUPAC Traditional name: 2-hydroxybenzenecarbothioamide
• Synonyms: 2-hydroxybenzene-1-carbothioamide

Database IDs

• MDL Number: MFCD01684561
• PubChem SID: 164319477
• PubChem CID: 5373366

CALCULATED PROPERTIES

• Acid pKa: 8.803008
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.059976
• LogD (pH = 7.4): 2.043499
• Log P: 2.0601904
• Molar Refractivity: 45.1082 cm^3
• Polarizability: 17.141344 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%