3-[dimethoxy(methyl)silyl]propane-1-thiol

• ChemBase ID: 138565
• Molecular Formular: C6H16O2SSi
• Molecular Mass: 180.34054
• Monoisotopic Mass: 180.06402728
• SMILES: CO[Si](C)(CCCS)OC
• Canonical SMILES: SCCC[Si](OC)(OC)C
• InChI: InChI=1S/C6H16O2SSi/c1-7-10(3,8-2)6-4-5-9/h9H,4-6H2,1-3H3
• InChIKey: IKYAJDOSWUATPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethoxy(methyl)silyl]propane-1-thiol
• IUPAC Traditional name: 3-[dimethoxy(methyl)silyl]propane-1-thiol
• Synonyms: (3-Mercaptopropyl)methyldimethoxysilane; Dimethoxy-(3-mercaptopropyl)methylsilane; 3-(Dimethoxymethylsilyl)-1-propanethiol; 3-(Dimethoxymethylsilyl)-1-propanethiol; (3-Mercaptopropyl)methyldimethoxysilane; 3-巯丙基甲基二甲氧基硅烷; 巯丙基甲基二甲氧基硅烷; 3-(二甲氧甲基硅基)-1-丙硫醇; (3-硫基丙基)甲基二甲氧基硅烷; 巯丙基甲基二甲氧基硅烷

Database IDs

• CAS Number: 31001-77-1
• EC Number: 250-426-8
• MDL Number: MFCD00053923
• Beilstein Number: 2424867
• PubChem SID: 162232819; 24868228; 24882898
• PubChem CID: 2759524

CALCULATED PROPERTIES

• Acid pKa: 10.202224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7789922
• LogD (pH = 7.4): 0.7783809
• Log P: 0.779
• Molar Refractivity: 43.0885 cm^3
• Polarizability: 19.167368 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid; Liquid
• Boiling Point: 96 °C/30 mmHg(lit.); 96°C/30mm
• Flash Point: 180 °F; 199.4 °F; 82 °C; 93 °C; 93°C(199°F)
• Density: 1 g/mL at 25 °C(lit.); 1.000
• Refractive Index: 1.4500; n20/D 1.45(lit.); n20/D 1.450

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0%; 95%
• Linear Formula: CH3Si(OCH3)2CH2CH2CH2SH

DETAILS

Sigma Aldrich - 63796

Packaging
50, 250 mL in glass bottle