6-chloro-2-methyl-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1,4-trione

• ChemBase ID: 85917
• Molecular Formular: C10H9ClO3S
• Molecular Mass: 244.69466
• Monoisotopic Mass: 243.99609283
• SMILES: S1(=O)(=O)c2c(cc(cc2)Cl)C(=O)CC1C
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CC(S2(=O)=O)C
• InChI: InChI=1S/C10H9ClO3S/c1-6-4-9(12)8-5-7(11)2-3-10(8)15(6,13)14/h2-3,5-6H,4H2,1H3
• InChIKey: XYDOFTXQCQDRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1,4-trione
• IUPAC Traditional name: 6-chloro-2-methyl-2,3-dihydro-1$l^{6}-benzothiopyran-1,1,4-trione
• Synonyms: 6-chloro-2-methyl-1,2,3,4-tetrahydro-1lambda~6~-benzothiine-1,1,4-trione

Database IDs

• CAS Number: 175205-44-4
• MDL Number: MFCD00052998
• PubChem SID: 162073033
• PubChem CID: 2739096

CALCULATED PROPERTIES

• Acid pKa: 14.088465
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6345417
• LogD (pH = 7.4): 1.6345416
• Log P: 1.6345417
• Molar Refractivity: 57.6623 cm^3
• Polarizability: 23.1111 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true