Chemical Properties of Diethyl 2-isothiocyanatoglutarate (CAS 58560-28-4)

Diethyl 2-isothiocyanatoglutarate

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InChI
InChI=1S/C10H15NO4S/c1-3-14-9(12)6-5-8(11-7-16)10(13)15-4-2/h8H,3-6H2,1-2H3
InChI Key
BEIMBFWLTYKYLU-UHFFFAOYSA-N
Formula
C10H15NO4S
SMILES
CCOC(=O)CCC(N=C=S)C(=O)OCC
Molecular Weight1
245.29
CAS
58560-28-4
Other Names
  • 2-Isothiocyanato-pentanedioic acid diethyl ester
  • Glutaric acid, 2-isothiocyanato-, diethyl ester
Sources

Physical Properties

Property Value Unit Source
Δfgas -460.54 kJ/mol Joback Calculated Property
Δvap 66.22 kJ/mol Joback Calculated Property
logPoct/wat 1.36 Crippen Calculated Property
Pc 2365.67 kPa Joback Calculated Property
Tboil 726.29 K Joback Calculated Property
Tc 941.32 K Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
-O- (nonring) 2
=C= 1
>C=O (nonring) 2
-N= 1
-CH2- 4
-S- 1
-CH3 2

Similar Compounds

2-Isothiocyanato-hexanoic acid ethyl ester. 2,6-diisothiocyanato-hexanoic acid ethyl ester. 2-Isothiocyanato-4-methylpentanoic acid ethyl ester. 2-Isothiocyanato-3-methylpentanoic acid ethyl ester. 2-Isothiocyanato-3-methylbutyric acid ethyl ester. L-Glutamic acid, N-dimethylaminomethylene-, dimethyl ester. Ethyl 2-isocyanato-4-methyl valerate. 2-Isothiocyanato-succinic acid diethyl ester. Methyl 2-isothiocyanato-3-methylbutyrate. .ALPHA.-isothiocyanato-.gamma.-butyrolactone. 2-Pyrrolidinecarboxylic acid-5-oxo-, ethyl ester. Pentanedioic acid, 2-octanoylamino, dimethyl ester. DL-2-Aminoadipic acid, N-dimethylaminomethylene-, diethyl ester. Ethyl 2-isothiocyanatopropionate. l-Norvaline, N-methoxycarbonyl-, propyl ester.

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