2-(furan-2-ylmethanesulfonyl)ethanethioamide

• ChemBase ID: 101617
• Molecular Formular: C7H9NO3S2
• Molecular Mass: 219.28126
• Monoisotopic Mass: 219.00238515
• SMILES: S(=O)(=O)(CC(=S)N)Cc1occc1
• Canonical SMILES: NC(=S)CS(=O)(=O)Cc1ccco1
• InChI: InChI=1S/C7H9NO3S2/c8-7(12)5-13(9,10)4-6-2-1-3-11-6/h1-3H,4-5H2,(H2,8,12)
• InChIKey: TZQWZFLBMQSOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethanesulfonyl)ethanethioamide
• IUPAC Traditional name: 2-(furan-2-ylmethanesulfonyl)ethanethioamide
• Synonyms: 2-[(2-furylmethyl)sulfonyl]ethanethioamide

Database IDs

• CAS Number: 175202-41-2
• MDL Number: MFCD00085090
• PubChem SID: 162088070
• PubChem CID: 2819996

CALCULATED PROPERTIES

• Acid pKa: 4.555175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3414831
• LogD (pH = 7.4): -2.9051242
• Log P: -0.34658483
• Molar Refractivity: 52.6886 cm^3
• Polarizability: 21.501081 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%