3,3-bis(hydroxymethyl)-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 41601
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: C1(=O)C(CSc2c1cccc2)(CO)CO
• Canonical SMILES: OCC1(CO)CSc2c(C1=O)cccc2
• InChI: InChI=1S/C11H12O3S/c12-5-11(6-13)7-15-9-4-2-1-3-8(9)10(11)14/h1-4,12-13H,5-7H2
• InChIKey: QDCSRSPNQICTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(hydroxymethyl)-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 3,3-bis(hydroxymethyl)-2H-1-benzothiopyran-4-one
• Synonyms: 3,3-Bis(hydroxymethyl)-2,3-dihydro-4H-thiochromen-4-one

Database IDs

• CAS Number: 29107-30-0
• MDL Number: MFCD00139867
• PubChem SID: 162046364
• PubChem CID: 2764023

CALCULATED PROPERTIES

• Acid pKa: 14.544962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5311325
• LogD (pH = 7.4): 0.5311325
• Log P: 0.5311325
• Molar Refractivity: 60.0341 cm^3
• Polarizability: 23.15828 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 145 °C; 142-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%