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146374-27-8

146374-27-8 Structure

146374-27-8 Structure
IdentificationMore
[Name]

(S)-tert-Butanesulfinamide
[CAS]

146374-27-8
[Synonyms]

2-METHYL-2-PROPANESULFINAMIDE
2-METHYL-PROPANE-2-SULFINIC ACID AMIDE
T-BUTYLSULFINAMIDE
TERT-BUTYLSULPHINAMIDE
2-METHYL-2-PROPANESULFINAMIDE, RACEMIC,&
Racemic 2-Methyl-2-propanesulfinamide
TERT-BUTANESULFINAMIDE
(S)-(-)-2-METHYL-2-PROPANESULFINAMIDE, 98+%
(S)-tert-Butanesulfinamide
S-(-)-2-Methyl-2-propanesulfinamide
[EINECS(EC#)]

1312995-182-4
[Molecular Formula]

C4H11NOS
[MDL Number]

MFCD01863616
[Molecular Weight]

121.2
[MOL File]

146374-27-8.mol
Chemical PropertiesBack Directory
[Appearance]

white to light yellow crystal powde
[Melting point ]

97-101 °C(lit.)
[Boiling point ]

220.0±23.0 °C(Predicted)
[density ]

1.124
[storage temp. ]

2-8°C
[solubility ]

Soluble in methanol.
[form ]

Powder or Crystals
[pka]

10.11±0.50(Predicted)
[color ]

White to tan
[InChI]

InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
[InChIKey]

CESUXLKAADQNTB-UHFFFAOYSA-N
[SMILES]

CC(C)(S(N)=O)C
[CAS DataBase Reference]

146374-27-8(CAS DataBase Reference)
Safety DataBack Directory
[WGK Germany ]

3
[HS Code ]

29309090
[Storage Class]

11 - Combustible Solids
Raw materials And Preparation ProductsBack Directory
[Raw materials]

tert-Butylsulfinyl chloride-->Ammonia-->Water-->Dichloromethane
[Preparation Products]

PENT-3-YN-2-AMINE
Questions And AnswerBack Directory
[Description]

(S)-tert-Butanesulfinamide (also known as 2-Methyl-2-propanesulfinamide) is used for the synthesis of 4-sulfonyliminopiperidine and its reaction with benzyl Grignard to form an important pharmaceutical building block, 4-benzyl-4-aminopiperidne.It can be also used to prepare spiro tosylaziridines via methylene insertion into the derived sulfonylimine1,2-(R)-(+)-2-Methyl-2-propanesulfinamide may be used to prepare N-(1-cyclohexylmethylidene)-2-methylpropane-2-sulfinamide via copper mediated condensation with cyclohexane carboxaldehyde. It may also be used to prepare (20E)-N-[t-butyl-(R)-sulfinyl]-3β-(t-butyldimethylsilyloxy)-pregn-5-en-20-imine, an intermediate for the development of androgen receptor antagonists. (S)-(-)-2-Methyl-2-propanesulfinamide may be used to develop benzofuran-based farnesyltransferase inhibitors as anti-cancer agents.
Hazard InformationBack Directory
[Chemical Properties]

white to light yellow crystal powde
[Uses]

(±)-2-Methyl-2-propanesulfinamide is used in the synthesis of 4-sulfonyliminopiperidine and its reaction with benzyl Grignard to form an important pharmaceutical building block, 4-benzyl-4-aminopiperidne. It is also used to prepare spiro tosylaziridines via methylene insertion into the derived sulfonylimine.
[Synthesis]

tert-Butylsulfinyl chloride

31562-43-3

tert-Butanesulfinamide

146374-27-8

1. A solution of 2-methylpropanethiol (14.1 cm3, 125 mmol) in DCM (50 mL) was cooled at -40°C. The solution was then purified and the solution was allowed to cool for 30 minutes. At an interval of 30 min, a suspension (50 mL) of m-chlorobenzoic acid (63.2 g, 256 mmol, 2.05 eq.) was added. Under vigorous stirring (exothermic reaction), a solution of DCM (500 mL) pre-cooled to -78 °C was added in batches. The resulting white suspension was stirred at -30°C overnight, then cooled to -78°C and filtered. The filtrate was concentrated under reduced pressure and dried under high vacuum to give crude tert-butyl sulfinic acid (13.5 g, 88%). 2. Thionyl chloride (40.3 mL, 552.5 mmol, 5 eq.) was added to the above sulfinic acid at -40 °C under nitrogen protection. The yellow solution was slowly warmed to room temperature and stirred for 2 hours. Concentration under high vacuum gave tert-butyl sulfinyl chloride (12.9 g, 83%) as a brown oil. 3. 3. DCM solution of tert-butylsulfinyl chloride (582 mL) was slowly added to ammonia (38% aqueous, 582 mL, 220 mmol, 2.4 eq.) and stirred for 1 hour at room temperature. The aqueous layer was washed with saturated NaCl solution and extracted with DCM (4 x 600 cm3). The organic phases were combined, dried over MgSO? and concentrated under reduced pressure to give tert-butylsulfinamide (9.2 g, 83%) as a white solid which could be recrystallized from hexane. Product characterization: Rf = 0.23 (EtOAc); melting point 103-104 °C [(S)-enantiomer 106 °C (TCI)]; IR (νmax/cm?1) 3231, 2799, 2959, 2928, 2869, 1677, 1570, 1475, 1461, 1364, 1309, 1193, 1132, 1030, 893; 1H NMR (300 MHz, CDCl?) δ 1.19 [9H, s, C(CH?)? , 3.96 (2H, br s, NH?); 13C NMR (75 MHz, CDCl?) δ 22.1, 55.2; MS (CI+) m/z 139 (M?+1, 800%), 122 (M?+1, 100%).

[References]

[1] Journal of Organic Chemistry, 1999, vol. 64, # 15, p. 5472 - 5478
[2] Tetrahedron Letters, 2009, vol. 50, # 26, p. 3482 - 3484
[3] Journal of the American Chemical Society, 2005, vol. 127, # 7, p. 2104 - 2113
[4] Journal of Organic Chemistry, 2009, vol. 74, # 7, p. 2646 - 2650
[5] Journal of Organic Chemistry, 2009, vol. 74, # 7, p. 2891 - 2892
Spectrum DetailBack Directory
[Spectrum Detail]

tert-Butanesulfinamide(146374-27-8)1HNMR
tert-Butanesulfinamide(146374-27-8)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

()-2-Methyl-2-propanesulfinamide, 97%(146374-27-8)
[Sigma Aldrich]

146374-27-8(sigmaaldrich)
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