3,4-bis(hydroxymethyl)benzene-1-carbothioamide

• ChemBase ID: 297898
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1cc(c(cc1C(=S)N)CO)CO
• Canonical SMILES: OCc1cc(ccc1CO)C(=S)N
• InChI: InChI=1S/C9H11NO2S/c10-9(13)6-1-2-7(4-11)8(3-6)5-12/h1-3,11-12H,4-5H2,(H2,10,13)
• InChIKey: MCEAWHKHAQZZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(hydroxymethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 3,4-bis(hydroxymethyl)benzenecarbothioamide
• Synonyms: 3,4-Dimethoxythiobenzamide; 3,4-二甲氧基硫代苯甲酰胺

Database IDs

• CAS Number: 58952-14-0
• MDL Number: MFCD04973329
• PubChem SID: 180683429
• PubChem CID: 73995268

CALCULATED PROPERTIES

• Acid pKa: 12.395553
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.17905621
• LogD (pH = 7.4): 0.17906001
• Log P: 0.17905615
• Molar Refractivity: 56.7591 cm^3
• Polarizability: 21.438696 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• 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%