ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate

C6H8N2O2S — CID 11805210

IUPACethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C)ns1
InChIInChI=1S/C6H8N2O2S/c1-3-10-6(9)5-7-4(2)8-11-5/h3H2,1-2H3
InChIKeyZYVYMUYJEAVYOC-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.02
Rot. Bonds2

About ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate

ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate (PubChem CID 11805210) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
PubChem CID11805210
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Nameethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C)ns1
InChIInChI=1S/C6H8N2O2S/c1-3-10-6(9)5-7-4(2)8-11-5/h3H2,1-2H3
InChIKeyZYVYMUYJEAVYOC-UHFFFAOYSA-N
XLogP1.02
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate (CID 11805210) is ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(C)ns1.
What is the InChIKey of ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is ZYVYMUYJEAVYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-3-10-6(9)5-7-4(2)8-11-5/h3H2,1-2H3.
What are the key properties of ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 172.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 11805210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).