{[5-(benzoylsulfanyl)-2-sulfanylidene-2H-1,3-dithiol-4-yl]sulfanyl}(phenyl)methanone

• ChemBase ID: 134431
• Molecular Formular: C17H10O2S5
• Molecular Mass: 406.5851
• Monoisotopic Mass: 405.92843456
• SMILES: c1ccc(cc1)C(=O)Sc1c(sc(=S)s1)SC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Sc1sc(=S)sc1SC(=O)c1ccccc1
• InChI: InChI=1S/C17H10O2S5/c18-13(11-7-3-1-4-8-11)21-15-16(24-17(20)23-15)22-14(19)12-9-5-2-6-10-12/h1-10H
• InChIKey: YQZPSSPUVUGQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(benzoylsulfanyl)-2-sulfanylidene-2H-1,3-dithiol-4-yl]sulfanyl}(phenyl)methanone
• IUPAC Traditional name: {[5-(benzoylsulfanyl)-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl}(phenyl)methanone
• Synonyms: 4,5-Bis(benzoylthio)-1,3-dithiole-2-thione; 4,5-双(苯甲酰硫基)-1,3-二硫杂环戊二烯-2-硫酮

Database IDs

• CAS Number: 68494-08-6
• MDL Number: MFCD00059894
• Beilstein Number: 1656870
• PubChem SID: 24848722; 162228707
• PubChem CID: 364673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.593596
• LogD (pH = 7.4): 7.593596
• Log P: 7.593596
• Molar Refractivity: 132.4101 cm^3
• Polarizability: 44.139763 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-143 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C17H10O2S5

DETAILS

Sigma Aldrich - 14538

Other Notes
Building block for the synthesis of substituted tetrathiafulvalenes1
Packaging
5 g in glass bottle