3-[tris(2H3)methoxysilyl]propane-1-thiol

• ChemBase ID: 136461
• Molecular Formular: C6H16O3SSi
• Molecular Mass: 196.33994
• Monoisotopic Mass: 196.0589419
• SMILES: CO[Si](CCCS)(OC)OC
• Canonical SMILES: SCCC[Si](OC)(OC)OC
• InChI: InChI=1S/C6H16O3SSi/c1-7-11(8-2,9-3)6-4-5-10/h10H,4-6H2,1-3H3
• InChIKey: UUEWCQRISZBELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[tris(^2H₃)methoxysilyl]propane-1-thiol
• IUPAC Traditional name: 3-[tris(^2H₃)methoxysilyl]propane-1-thiol
• Synonyms: 3-(Trimethoxy-d9-silyl)-1-propanethiol; (3-Mercaptopropyl)trimethoxy-d9-silane

Database IDs

• MDL Number: MFCD20257124
• PubChem SID: 162230731
• PubChem CID: 71309829

CALCULATED PROPERTIES

• Acid pKa: 10.201292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0119922
• LogD (pH = 7.4): 1.0113795
• Log P: 1.012
• Molar Refractivity: 43.7761 cm^3
• Polarizability: 19.893354 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213-215 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.105 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43-51/53
• Safety Statements: 24/25-36/37-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334
• GHS Precautionary statements: P261-P342 + P311
• Storage Temperature: 2-8°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 205.22 by atom % calculation
• Linear Formula: (CD3O)3Si(CH2)3SH

DETAILS

Sigma Aldrich - 699748

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.