2-{[2-(tert-butylsulfanyl)ethyl]sulfanyl}-2-methylpropane; diborane

• ChemBase ID: 134440
• Molecular Formular: C10H26B2S2
• Molecular Mass: 232.06544
• Monoisotopic Mass: 232.16620363
• SMILES: BB.CC(C)(C)SCCSC(C)(C)C
• Canonical SMILES: CC(SCCSC(C)(C)C)(C)C.BB
• InChI: InChI=1S/C10H22S2.B2H4/c1-9(2,3)11-7-8-12-10(4,5)6;1-2/h7-8H2,1-6H3;1-2H2
• InChIKey: HBJUXXOTEBAGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(tert-butylsulfanyl)ethyl]sulfanyl}-2-methylpropane; diborane
• IUPAC Traditional name: 2-{[2-(tert-butylsulfanyl)ethyl]sulfanyl}-2-methylpropane; diborane
• Synonyms: Borane 1,2-bis(tert-butylthio)ethane complex; 1,2-双(叔丁基硫代)乙烷硼烷络合物

Database IDs

• CAS Number: 71522-78-6
• EC Number: 275-595-5
• MDL Number: MFCD00674193
• PubChem SID: 24849565; 162228716
• PubChem CID: 16211329

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2415147
• LogD (pH = 7.4): 3.2415147
• Log P: 3.2415147
• Molar Refractivity: 64.1272 cm^3
• Polarizability: 25.304186 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~77 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C10H28B2S2

DETAILS

Sigma Aldrich - 15578

Other Notes
Nonflammable, stable, solid borane complex1