5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione

• ChemBase ID: 69237
• Molecular Formular: C10H8OS3
• Molecular Mass: 240.36492
• Monoisotopic Mass: 239.97372788
• SMILES: s1sc(=S)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ssc(=S)c1
• InChI: InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
• InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione
• IUPAC Traditional name: halpen
• Synonyms: Anethole trithione; 5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione

Database IDs

• CAS Number: 532-11-6
• MDL Number: MFCD00129751
• PubChem SID: 162034965
• PubChem CID: 2194

CALCULATED PROPERTIES

• Log P: 3.286604
• Molar Refractivity: 70.1509 cm^3
• Polarizability: 27.120586 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.286604
• LogD (pH = 7.4): 3.286604

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%