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

C6H8N2O2S — CID 10583321

IUPACethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsnc1C
InChIInChI=1S/C6H8N2O2S/c1-3-10-6(9)5-4(2)7-11-8-5/h3H2,1-2H3
InChIKeyWPXUMXHMZIFGLP-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.02
Rot. Bonds2

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

ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate (PubChem CID 10583321) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
PubChem CID10583321
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Nameethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsnc1C
InChIInChI=1S/C6H8N2O2S/c1-3-10-6(9)5-4(2)7-11-8-5/h3H2,1-2H3
InChIKeyWPXUMXHMZIFGLP-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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Related Compounds

Ethyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 78046
Methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
CID 10797022
Dimethyl 1,2,5-thiadiazole-3,4-dicarboxylate
CID 11138142
Ethyl 4-formyl-1,2,5-thiadiazole-3-carboxylate
CID 13836645
4-(Diethoxymethyl)-1,2,5-thiadiazole-3-carbaldehyde
CID 13843413
methyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10307866
Ethyl 1-hydroxy-5-methyltriazole-4-carboxylate
CID 85913560
Ethyl 3-iodo-5-(trifluoromethyl)triazole-4-carboxylate
CID 67963507
Ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate
CID 67963509
Ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
Ethyl 4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
CID 11298219
Ethyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
CID 12436532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate (CID 10583321) is ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate is CCOC(=O)c1nsnc1C.
What is the InChIKey of ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
The InChIKey is WPXUMXHMZIFGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-3-10-6(9)5-4(2)7-11-8-5/h3H2,1-2H3.
What are the key properties of ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
ethyl 4-methyl-1,2,5-thiadiazole-3-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 4-methyl-1,2,5-thiadiazole-3-carboxylate is sourced from PubChem (CID 10583321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).