ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

C8H9N3O3S — CID 116699902

IUPACethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC(C)C#N)o1
InChIInChI=1S/C8H9N3O3S/c1-3-13-7(12)6-10-11-8(14-6)15-5(2)4-9/h5H,3H2,1-2H3
InChIKeyKAPSBGYOCPXAIS-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.25
Rot. Bonds4

About ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699902) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699902
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Nameethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC(C)C#N)o1
InChIInChI=1S/C8H9N3O3S/c1-3-13-7(12)6-10-11-8(14-6)15-5(2)4-9/h5H,3H2,1-2H3
InChIKeyKAPSBGYOCPXAIS-UHFFFAOYSA-N
XLogP1.25
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292
ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700352
ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700522
ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700479
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116699902) is ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SC(C)C#N)o1.
What is the InChIKey of ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KAPSBGYOCPXAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-3-13-7(12)6-10-11-8(14-6)15-5(2)4-9/h5H,3H2,1-2H3.
What are the key properties of ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 227.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).