(propan-2-ylsulfanyl)sodium

• ChemBase ID: 152039
• Molecular Formular: C3H7NaS
• Molecular Mass: 98.14245
• Monoisotopic Mass: 98.01661551
• SMILES: CC(C)S[Na]
• Canonical SMILES: [Na]SC(C)C
• InChI: InChI=1S/C3H8S.Na/c1-3(2)4;/h3-4H,1-2H3;/q;+1/p-1
• InChIKey: NQHKCHWQDDWQJR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylsulfanyl)sodium
• IUPAC Traditional name: (isopropylsulfanyl)sodium
• Synonyms: 2-Propanethiol sodium salt; Sodium 2-propanethiolate; 2-丙硫醇 钠盐; 2-丙烷硫醇钠

Database IDs

• CAS Number: 20607-43-6
• MDL Number: MFCD00043314
• Beilstein Number: 3618618
• PubChem SID: 24886324; 162246185
• PubChem CID: 3470666

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.1742
• LogD (pH = 7.4): -0.1742
• Log P: -0.1742
• Molar Refractivity: 22.6854 cm^3
• Polarizability: 10.950782 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 3

Product Information

• Purity: ≥90.0% (RT)
• Grade: technical
• Linear Formula: (CH3)2CHSNa

DETAILS

Sigma Aldrich - 71916

Other Notes
Intermediate for the synthesis of various thiol esters and thio ethers. Synthesis of polymercapto-arenes from polyhalides via poly(isopropyl thio ethers)1
Packaging
10 g in glass bottle