bis(methylsulfanyl)-2H-1,3-dithiol-2-one

• ChemBase ID: 149492
• Molecular Formular: C5H6OS4
• Molecular Mass: 210.36054
• Monoisotopic Mass: 209.93014881
• SMILES: CSc1c(sc(=O)s1)SC
• Canonical SMILES: CSc1sc(=O)sc1SC
• InChI: InChI=1S/C5H6OS4/c1-7-3-4(8-2)10-5(6)9-3/h1-2H3
• InChIKey: ZXNVEXYJVODARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61485-46-9
• MDL Number: MFCD00137889
• PubChem SID: 162243657; 24877963
• PubChem CID: 854056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.688181
• LogD (pH = 7.4): 3.688181
• Log P: 3.688181
• Molar Refractivity: 73.4446 cm^3
• Polarizability: 21.44486 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °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): C5H6OS4

DETAILS

Sigma Aldrich - 533440

Packaging
1 g in glass bottle