4,5-dimethyl 2-sulfanylidene-2H-1,3-dithiole-4,5-dicarboxylate

• ChemBase ID: 146375
• Molecular Formular: C7H6O4S3
• Molecular Mass: 250.31514
• Monoisotopic Mass: 249.94282167
• SMILES: COC(=O)c1c(sc(=S)s1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(=S)sc1C(=O)OC
• InChI: InChI=1S/C7H6O4S3/c1-10-5(8)3-4(6(9)11-2)14-7(12)13-3/h1-2H3
• InChIKey: UZKKFHMMXWDIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 2-sulfanylidene-2H-1,3-dithiole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
• Synonyms: Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate; 1,3-二硫杂环戊烯-2-硫酮-4,5-二甲酸二甲酯

Database IDs

• CAS Number: 7396-41-0
• MDL Number: MFCD00142532
• Beilstein Number: 1288368
• PubChem SID: 24867623; 162240573
• PubChem CID: 547914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.518748
• LogD (pH = 7.4): 2.518748
• Log P: 2.518748
• Molar Refractivity: 61.4713 cm^3
• Polarizability: 23.911776 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H6O4S3

DETAILS

Sigma Aldrich - 440779

Packaging
5 g in glass bottle