(tert-butylsulfanyl)sodium

• ChemBase ID: 140066
• Molecular Formular: C4H9NaS
• Molecular Mass: 112.16903
• Monoisotopic Mass: 112.03226557
• SMILES: CC(C)(C)S[Na]
• Canonical SMILES: [Na]SC(C)(C)C
• InChI: InChI=1S/C4H10S.Na/c1-4(2,3)5;/h5H,1-3H3;/q;+1/p-1
• InChIKey: TUZFIWBNGKNFPW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (tert-butylsulfanyl)sodium
• IUPAC Traditional name: (tert-butylsulfanyl)sodium
• Synonyms: Sodium tert-butyl sulfide; 2-Methyl-2-propanethiol sodium salt; t-Butanethiol sodium salt; Sodium 2-methyl-2-propanethiolate; 2-甲基-2-丙硫醇 钠盐; 叔丁硫醇 钠盐; 2-甲基-2-丙硫醇钠盐

Database IDs

• CAS Number: 29364-29-2
• MDL Number: MFCD00043311
• Beilstein Number: 3682306
• PubChem SID: 24886298; 24862066; 162234310
• PubChem CID: 5147913

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.1312
• LogD (pH = 7.4): -0.1312
• Log P: -0.1312
• Molar Refractivity: 27.2958 cm^3
• Polarizability: 12.795237 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: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• 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 2

Product Information

• Purity: ≥90% (RT); 90%
• Grade: technical; technical grade
• Linear Formula: (CH3)3CSNa

DETAILS

Sigma Aldrich - 359300

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 71753

Other Notes
Salts of alkanethiols are versatile intermediates for the synthesis of various thiol esters and thio ethers. In contrast to the stenchy gaseous or liquid thiols, the salts are easy to handle solids.1,2