1,3-dithian-2-yltris(propan-2-yl)silane

• ChemBase ID: 137456
• Molecular Formular: C13H28S2Si
• Molecular Mass: 276.57692
• Monoisotopic Mass: 276.14016943
• SMILES: CC(C)[Si](C1SCCCS1)(C(C)C)C(C)C
• Canonical SMILES: CC([Si](C1SCCCS1)(C(C)C)C(C)C)C
• InChI: InChI=1S/C13H28S2Si/c1-10(2)16(11(3)4,12(5)6)13-14-8-7-9-15-13/h10-13H,7-9H2,1-6H3
• InChIKey: RDHMCAVXJVTKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dithian-2-yltris(propan-2-yl)silane
• IUPAC Traditional name: 1,3-dithian-2-yltriisopropylsilane
• Synonyms: 2-(Triisopropylsilyl)-1,3-dithiane; (1,3-Dithian-2-yl)triisopropylsilane; 2-Triisopropylsilyl-1,3-dithiane; 2-三异丙基硅烷-1,3-二噻烷

Database IDs

• CAS Number: 145251-89-4
• MDL Number: MFCD01863487
• PubChem SID: 162231718; 24865644
• PubChem CID: 4598885

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.832
• LogD (pH = 7.4): 5.832
• Log P: 5.832
• Molar Refractivity: 77.5284 cm^3
• Polarizability: 33.024647 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46-49 °C(lit.); 46-49°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H28S2Si

DETAILS

Sigma Aldrich - 409413

Application
A versatile acyl anion equivalent.1,2
Packaging
1 g in glass bottle