ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate

C8H12N2O3S — CID 21486851

IUPACethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C8H12N2O3S/c1-4-12-7(11)6-9-10-8(13-6)14-5(2)3/h5H,4H2,1-3H3
InChIKeyABOYCWMKYPIEHQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.75
Rot. Bonds4

About ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 21486851) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID21486851
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C8H12N2O3S/c1-4-12-7(11)6-9-10-8(13-6)14-5(2)3/h5H,4H2,1-3H3
InChIKeyABOYCWMKYPIEHQ-UHFFFAOYSA-N
XLogP1.75
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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

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Related Compounds

Ethyl 5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 113553854
Ethyl 5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 113867221
Ethyl 5-(2,2,2-trifluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699691
Ethyl 5-(2,2-difluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699818
Ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699873
Ethyl 5-(difluoromethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699876
Ethyl 5-(2-fluoroethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699890
Ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699930
Ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700009
Ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700083
Ethyl 5-[2-(trifluoromethoxy)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700200
Ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700236

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 21486851) is ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SC(C)C)o1.
What is the InChIKey of ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ABOYCWMKYPIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-4-12-7(11)6-9-10-8(13-6)14-5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-ylsulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 21486851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).