ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate

C8H12N2O3S — CID 21486852

IUPACethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C8H12N2O3S/c1-3-5-14-8-10-9-6(13-8)7(11)12-4-2/h3-5H2,1-2H3
InChIKeyOOTOKCQKHPEJPL-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.75
Rot. Bonds5

About ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 21486852) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID21486852
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C8H12N2O3S/c1-3-5-14-8-10-9-6(13-8)7(11)12-4-2/h3-5H2,1-2H3
InChIKeyOOTOKCQKHPEJPL-UHFFFAOYSA-N
XLogP1.75
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 21486852) is ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate is CCCSc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is OOTOKCQKHPEJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-3-5-14-8-10-9-6(13-8)7(11)12-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propylsulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 21486852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).