bis(methylsulfanyl)-2H-1,3-dithiole-2-thione

• ChemBase ID: 138247
• Molecular Formular: C5H6S5
• Molecular Mass: 226.42614
• Monoisotopic Mass: 225.90730519
• SMILES: CSc1c(sc(=S)s1)SC
• Canonical SMILES: CSc1sc(=S)sc1SC
• InChI: InChI=1S/C5H6S5/c1-7-3-4(8-2)10-5(6)9-3/h1-2H3
• InChIKey: HOFVXSUZSDYZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methylsulfanyl)-2H-1,3-dithiole-2-thione
• IUPAC Traditional name: bis(methylsulfanyl)-1,3-dithiole-2-thione
• Synonyms: 4,5-Bis(methylthio)-1,3-dithiol-2-thione; 4,5-双(甲硫代)-1,3-二硫杂环戊烯-2-硫酮

Database IDs

• CAS Number: 49638-64-4
• MDL Number: MFCD00137888
• PubChem SID: 162232504; 24877962
• PubChem CID: 362959

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5780506
• LogD (pH = 7.4): 4.5780506
• Log P: 4.5780506
• Molar Refractivity: 81.4355 cm^3
• Polarizability: 24.791323 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H6S5

DETAILS

Sigma Aldrich - 533432

Packaging
1 g in glass bottle