bis[(4-methylphenyl)sulfanyl]-1,3,2λ5,4λ5-dithiadiphosphetane-2,4-dithione

• ChemBase ID: 152757
• Molecular Formular: C14H14P2S6
• Molecular Mass: 436.598482
• Monoisotopic Mass: 435.88949971
• SMILES: Cc1ccc(cc1)SP1(=S)SP(=S)(S1)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SP1(=S)SP(=S)(S1)Sc1ccc(cc1)C
• InChI: InChI=1S/C14H14P2S6/c1-11-3-7-13(8-4-11)19-15(17)21-16(18,22-15)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: WMYQGZHFMUDZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(4-methylphenyl)sulfanyl]-1,3,2λ^5,4λ^5-dithiadiphosphetane-2,4-dithione
• IUPAC Traditional name: bis[(4-methylphenyl)sulfanyl]-1,3,2λ^5,4λ^5-dithiadiphosphetane-2,4-dithione
• Synonyms: DR-T; 2,4-Bis(p-tolylthio)-1,3,2,4-dithiadiphosphetane 2,4-disulfide; Heimgartner reagent; Davy-reagent p-tolyl; 2,4-双(对甲苯基硫)-1,3,2,4-二硫二磷-2,4-二硫醚; Heimgartner 试剂; Davy 试剂对甲苯基

Database IDs

• CAS Number: 114234-09-2
• MDL Number: MFCD00059044
• Beilstein Number: 7222715
• PubChem SID: 162246900
• PubChem CID: 4638608

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.8705235
• LogD (pH = 7.4): 7.8705235
• Log P: 7.8705235
• Molar Refractivity: 113.9522 cm^3
• Polarizability: 48.43646 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 209-213 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C14H14P2S6

DETAILS

Sigma Aldrich - 30471

Other Notes
Reagent for the thiation of amides showing complementary selectivity compared with the Lawesson-reagent1
Packaging
5 g in glass bottle