(propan-2-yloxy)({[(propan-2-yloxy)methanethioyl]disulfanyl})methanethione

• ChemBase ID: 137899
• Molecular Formular: C8H14O2S4
• Molecular Mass: 270.45556
• Monoisotopic Mass: 269.98766369
• SMILES: CC(C)OC(=S)SSC(=S)OC(C)C
• Canonical SMILES: CC(OC(=S)SSC(=S)OC(C)C)C
• InChI: InChI=1S/C8H14O2S4/c1-5(2)9-7(11)13-14-8(12)10-6(3)4/h5-6H,1-4H3
• InChIKey: ZWWQICJTBOCQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yloxy)({[(propan-2-yloxy)methanethioyl]disulfanyl})methanethione
• IUPAC Traditional name: isopropoxy[(isopropoxymethanethioyl)disulfanyl]methanethione
• Synonyms: O,O-Diisopropyl dithiobis(thioformate); Isopropylxanthic disulfide; O,O-二异丙基二硫代双(硫代甲酸酯); 二硫化二异丙基黄原酸酯

Database IDs

• CAS Number: 105-65-7
• EC Number: 203-319-5
• MDL Number: MFCD00048293
• PubChem SID: 24868718; 162232160
• PubChem CID: 66923

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.290262
• LogD (pH = 7.4): 5.290262
• Log P: 5.290262
• Molar Refractivity: 73.8826 cm^3
• Polarizability: 29.998672 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-56 °C(lit.)

Safety Information

• RTECS: XM6844300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 31-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Supplemental Hazard Statements: Contact with water liberates toxic gas.

Product Information

• Purity: 95%
• Linear Formula: [-SC(=S)OCH(CH3)2]2