ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate

C8H9N3O2S — CID 104571467

IUPACethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(C)ns1
InChIInChI=1S/C8H9N3O2S/c1-3-13-8(12)6(4-9)7-10-5(2)11-14-7/h6H,3H2,1-2H3
InChIKeyYDRNCMSIEIOUSH-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.02
Rot. Bonds3

About ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate

ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate (PubChem CID 104571467) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
PubChem CID104571467
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Nameethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(C)ns1
InChIInChI=1S/C8H9N3O2S/c1-3-13-8(12)6(4-9)7-10-5(2)11-14-7/h6H,3H2,1-2H3
InChIKeyYDRNCMSIEIOUSH-UHFFFAOYSA-N
XLogP1.02
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate (CID 104571467) is ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate is CCOC(=O)C(C#N)c1nc(C)ns1.
What is the InChIKey of ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
The InChIKey is YDRNCMSIEIOUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-3-13-8(12)6(4-9)7-10-5(2)11-14-7/h6H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate has a molecular weight of 211.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate is sourced from PubChem (CID 104571467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).