2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)ethanethioamide

• ChemBase ID: 234719
• Molecular Formular: C9H8N2O3S2
• Molecular Mass: 256.30142
• Monoisotopic Mass: 255.99763413
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=S)N
• Canonical SMILES: NC(=S)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H8N2O3S2/c10-8(15)5-11-9(12)6-3-1-2-4-7(6)16(11,13)14/h1-4H,5H2,(H2,10,15)
• InChIKey: JQCLLCFZVGSPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)ethanethioamide
• Synonyms: 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)ethanethioamide

Database IDs

• MDL Number: MFCD04625452
• PubChem SID: 164290629
• PubChem CID: 2405042

CALCULATED PROPERTIES

• Acid pKa: 11.722063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23313819
• LogD (pH = 7.4): 0.23315644
• Log P: 0.23339985
• Molar Refractivity: 63.1887 cm^3
• Polarizability: 24.871386 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%