3,4-dihydro-2H-1λ6-benzothiopyran-1,1,4-trione

• ChemBase ID: 231586
• Molecular Formular: C9H8O3S
• Molecular Mass: 196.22302
• Monoisotopic Mass: 196.01941512
• SMILES: S1(=O)(=O)c2c(C(=O)CC1)cccc2
• Canonical SMILES: O=C1CCS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H8O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4H,5-6H2
• InChIKey: NNJAUTBXMFSABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1λ^6-benzothiopyran-1,1,4-trione
• IUPAC Traditional name: 2,3-dihydro-1λ^6-benzothiopyran-1,1,4-trione
• Synonyms: 1,1-Dioxo-1lambda*6*-thiochroman-4-one

Database IDs

• CAS Number: 19446-96-9
• MDL Number: MFCD00461296
• PubChem SID: 164287496
• PubChem CID: 345951

CALCULATED PROPERTIES

• Acid pKa: 13.832371
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46173286
• LogD (pH = 7.4): 0.4617327
• Log P: 0.46173286
• Molar Refractivity: 48.5217 cm^3
• Polarizability: 19.34739 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.363

Product Information

• Purity: 95%