4-phenyl-5-sulfanyl-3H-1,2-dithiole-3-thione

• ChemBase ID: 86950
• Molecular Formular: C9H6S4
• Molecular Mass: 242.40394
• Monoisotopic Mass: 241.93523419
• SMILES: s1c(c(c2ccccc2)c(=S)s1)S
• Canonical SMILES: Sc1ssc(=S)c1c1ccccc1
• InChI: InChI=1S/C9H6S4/c10-8-7(9(11)13-12-8)6-4-2-1-3-5-6/h1-5,10H
• InChIKey: AQMVADRHHHVXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-sulfanyl-3H-1,2-dithiole-3-thione
• IUPAC Traditional name: 4-phenyl-5-sulfanyl-1,2-dithiole-3-thione
• Synonyms: 5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione; 4-Phenyl-5-sulphanyl-3H-1,2-dithiole-3-thione; 3-Oxo-4-phenyl-5-sulphanyl-3H-1,2-dithiole; 4-Phenyl-5-thio-3H-1,2-dithiole-3-thione

Database IDs

• CAS Number: 16101-90-9
• MDL Number: MFCD00052322
• PubChem SID: 162074066
• PubChem CID: 2801099

CALCULATED PROPERTIES

• Acid pKa: 7.0157566
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.45186
• LogD (pH = 7.4): 3.999399
• Log P: 4.4639544
• Molar Refractivity: 79.8622 cm^3
• Polarizability: 27.710701 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Stench