4-hydroxy-3-(hydroxymethyl)benzene-1-carbothioamide

• ChemBase ID: 298070
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1cc(c(cc1C(=S)N)CO)O
• Canonical SMILES: OCc1cc(ccc1O)C(=S)N
• InChI: InChI=1S/C8H9NO2S/c9-8(12)5-1-2-7(11)6(3-5)4-10/h1-3,10-11H,4H2,(H2,9,12)
• InChIKey: LGOCXUQDZDMLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(hydroxymethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-hydroxy-3-(hydroxymethyl)benzenecarbothioamide
• Synonyms: 4-Hydroxy-3-methoxythiobenzamide; 4-羟基-3-甲氧基硫代苯甲酰胺

Database IDs

• MDL Number: MFCD09050684
• PubChem SID: 180683601
• PubChem CID: 73995334

CALCULATED PROPERTIES

• Acid pKa: 9.225898
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.64275956
• LogD (pH = 7.4): 0.6364512
• Log P: 0.6428406
• Molar Refractivity: 51.9241 cm^3
• Polarizability: 19.588202 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%