2-(phenylsulfanyl)ethanethioamide

• ChemBase ID: 82625
• Molecular Formular: C8H9NS2
• Molecular Mass: 183.29376
• Monoisotopic Mass: 183.01764129
• SMILES: S=C(CSc1ccccc1)N
• Canonical SMILES: NC(=S)CSc1ccccc1
• InChI: InChI=1S/C8H9NS2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
• InChIKey: ZRDOSZLCJHRADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)ethanethioamide
• IUPAC Traditional name: 2-(phenylsulfanyl)ethanethioamide
• Synonyms: 2-(phenylthio)ethanethioamide

Database IDs

• CAS Number: 59865-82-6
• MDL Number: MFCD00085154
• PubChem SID: 162069744
• PubChem CID: 2778855

CALCULATED PROPERTIES

• Acid pKa: 12.171186
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8499421
• LogD (pH = 7.4): 1.8499486
• Log P: 1.8510393
• Molar Refractivity: 54.8622 cm^3
• Polarizability: 21.662453 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%