3-(methylsulfanyl)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbothioamide

• ChemBase ID: 101619
• Molecular Formular: C10H11NOS3
• Molecular Mass: 257.39544
• Monoisotopic Mass: 257.00027698
• SMILES: c12c(sc(c1CCCC2=O)C(=S)N)SC
• Canonical SMILES: CSc1sc(c2c1C(=O)CCC2)C(=S)N
• InChI: InChI=1S/C10H11NOS3/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h2-4H2,1H3,(H2,11,13)
• InChIKey: IEUWALWIZVDMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbothioamide
• IUPAC Traditional name: 3-(methylsulfanyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide
• Synonyms: 3-(methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbothioamide

Database IDs

• CAS Number: 499771-14-1
• MDL Number: MFCD01763884
• PubChem SID: 162088033
• PubChem CID: 2820339

CALCULATED PROPERTIES

• Acid pKa: 14.300131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.728729
• LogD (pH = 7.4): 2.728729
• Log P: 2.728729
• Molar Refractivity: 70.2047 cm^3
• Polarizability: 26.806553 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%