3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one

• ChemBase ID: 290103
• Molecular Formular: C9H10OS2
• Molecular Mass: 198.3051
• Monoisotopic Mass: 198.01730694
• SMILES: O=C1CCCc2csc(SC)c12
• Canonical SMILES: CSc1scc2c1C(=O)CCC2
• InChI: InChI=1S/C9H10OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5H,2-4H2,1H3
• InChIKey: HXBFYPGUFUUNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one
• IUPAC Traditional name: 3-(methylsulfanyl)-6,7-dihydro-5H-2-benzothiophen-4-one
• Synonyms: 3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one

Database IDs

• CAS Number: 168279-57-0
• PubChem SID: 180675634
• PubChem CID: 10330372

CALCULATED PROPERTIES

• Acid pKa: 15.964193
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8557796
• LogD (pH = 7.4): 2.8557796
• Log P: 2.8557796
• Molar Refractivity: 53.3513 cm^3
• Polarizability: 20.5911 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%