Methyl 2-isothiocyanatoacetate

C₄H₅NO₂SCAS 21055-37-8131.15 g/mol

Open in Covalent MOL file

Ester Isothiocyanate

Properties

Molecular formula: C₄H₅NO₂S
Molar mass: 131.15 g/mol
Exact mass: 131.0041 Da
logP: 0.26Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

21055-37-8

SMILES

COC(=O)CN=C=S

InChIKey

GOWGDPFDGIPFIK-UHFFFAOYSA-N

InChI

InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Methyl 2-isothiocyanatoacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2-isothiocyanatoacetate24066-82-861 % similar Methyl 2-azidoacetate1816-92-845 % similar Dimethyl succinate106-65-044 % similar Dimethyl malonate108-59-844 % similar Dimethyl glutarate1119-40-043 % similar Methyl propionate554-12-141 % similar Dimethyl adipate627-93-041 % similar Methyl cyanoacetate105-34-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethoxycarbonyl isothiocyanate16182-04-0 3-Methyl-1,3-thiazolidine-2,4-dione16312-21-3 4H-1,4-Thiazine 1,1-dioxide40263-61-4 2-[(Cyanomethyl)sulfanyl]acetic acid55817-29-3

Elsewhere

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