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CAS No.: | 67734-35-4 |
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Name: | (R)-tert-Butanethiosulfinate |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C8H18OS2 |
Molecular Weight: | 194.362 |
Synonyms: | 2-Propanesulfinothioicacid, 2-methyl-, S-(1,1-dimethylethyl) ester, [S(R)]- (9CI);(R)-S-tert-Butyltert-butanethiosulfinate;[S(R)]-2-Methyl-2-propanesulfinothioic acidS-(1,1-dimethylethyl) ester;(R)-tert-Butanethiosulfinate;(R)-(+)-tert-Butyl tert-butanethiosulfinate; |
Density: | 1.055 g/cm3 |
Melting Point: | 78.5-81.2 °C |
Boiling Point: | 272.496 °C at 760 mmHg |
Flash Point: | 118.602 °C |
PSA: | 61.58000 |
LogP: | 3.84600 |
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The systematic name of (R)-tert-Butanethiosulfinate is S-tert-butyl 2-methylpropane-2-sulfinothioate. With the CAS registry number 67734-35-4, it is also named as (R)-(+)-tert-Butyl tert-butanethiosulfinate. The product is an intermediate used in organic synthesis. In addition, its molecular formula is C8H18OS2 and molecular weight is 194.36.
The other characteristics of (R)-tert-Butanethiosulfinate can be summarized as: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 26; (6)ACD/BCF (pH 7.4): 26; (7)ACD/KOC (pH 5.5): 355; (8)ACD/KOC (pH 7.4): 355; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.58 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 55.903 cm3; (15)Molar Volume: 184.159 cm3; (16)Polarizability: 22.162×10-24cm3; (17)Surface Tension: 39.682 dyne/cm; (18)Density: 1.055 g/cm3; (19)Flash Point: 118.602 °C; (20)Enthalpy of Vaporization: 49.023 kJ/mol; (21)Boiling Point: 272.496 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=S(SC(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C8H18OS2/c1-7(2,3)10-11(9)8(4,5)6/h1-6H3/t11-/m0/s1
(3)InChIKey: ZFKIFCIQBZYNIQ-NSHDSACABJ
(4)Std. InChI: InChI=1S/C8H18OS2/c1-7(2,3)10-11(9)8(4,5)6/h1-6H3/t11-/m0/s1
(5)Std. InChIKey: ZFKIFCIQBZYNIQ-NSHDSACASA-N