4-(3,4-dihydroxyphenyl)-2H-1,3-dithiole-2-thione

• ChemBase ID: 16023
• Molecular Formular: C9H6O2S3
• Molecular Mass: 242.33774
• Monoisotopic Mass: 241.95299243
• SMILES: c1(sc(=S)sc1)c1cc(c(cc1)O)O
• Canonical SMILES: S=c1scc(s1)c1ccc(c(c1)O)O
• InChI: InChI=1S/C9H6O2S3/c10-6-2-1-5(3-7(6)11)8-4-13-9(12)14-8/h1-4,10-11H
• InChIKey: MJXRUHBFTLWBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydroxyphenyl)-2H-1,3-dithiole-2-thione
• IUPAC Traditional name: 4-(3,4-dihydroxyphenyl)-1,3-dithiole-2-thione
• Synonyms: 4-(3,4-Dihydroxyphenyl)-1,3-dithiol-2-thione

Database IDs

• CAS Number: 153275-67-3
• MDL Number: MFCD06656525
• PubChem SID: 160979330
• PubChem CID: 15647486

CALCULATED PROPERTIES

• Acid pKa: 9.035057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1189833
• LogD (pH = 7.4): 3.109229
• Log P: 3.1191092
• Molar Refractivity: 67.0608 cm^3
• Polarizability: 25.792519 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%