6-chloro-2-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 101930
• Molecular Formular: C10H9ClOS
• Molecular Mass: 212.69586
• Monoisotopic Mass: 212.00626359
• SMILES: c12C(=O)CC(Sc1ccc(c2)Cl)C
• Canonical SMILES: CC1CC(=O)c2c(S1)ccc(c2)Cl
• InChI: InChI=1S/C10H9ClOS/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6H,4H2,1H3
• InChIKey: NNOKTEYBUWSOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 6-chloro-2-methyl-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 6-chloro-2-methyl-3,4-dihydro-2H-1-benzothiin-4-one

Database IDs

• CAS Number: 147713-35-7
• MDL Number: MFCD00052996
• PubChem SID: 162089973
• PubChem CID: 2739084

CALCULATED PROPERTIES

• Acid pKa: 15.790603
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.910516
• LogD (pH = 7.4): 2.910516
• Log P: 2.910516
• Molar Refractivity: 56.682 cm^3
• Polarizability: 21.932005 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%