[(hydroxymethyl)sulfanyl](phenyl)methanone

• ChemBase ID: 301857
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1ccc(cc1)C(=O)SCO
• Canonical SMILES: OCSC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O2S/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
• InChIKey: MNTZJQAAOYSCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(hydroxymethyl)sulfanyl](phenyl)methanone
• IUPAC Traditional name: [(hydroxymethyl)sulfanyl](phenyl)methanone
• Synonyms: S-Hydroxymethyl thiobenzoate; S-硫代苯甲酸羟甲酯

Database IDs

• CAS Number: 23853-33-0
• MDL Number: MFCD00014423
• Beilstein Number: 2574909

CALCULATED PROPERTIES

• Acid pKa: 14.356941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6866074
• LogD (pH = 7.4): 1.6866074
• Log P: 1.6866074
• Molar Refractivity: 45.8152 cm^3
• Polarizability: 17.787775 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

REFERENCES

• Reagent for the thiomethylation of active methylene compounds: J. Org. Chem., 35, 1357 (1970).