ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

C11H16N2O4S — CID 116700057

IUPACethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC2CCCCO2)o1
InChIInChI=1S/C11H16N2O4S/c1-2-15-10(14)9-12-13-11(17-9)18-7-8-5-3-4-6-16-8/h8H,2-7H2,1H3
InChIKeyGTOJYAJSAQQXKE-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.91
Rot. Bonds5

About ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700057) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700057
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Nameethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC2CCCCO2)o1
InChIInChI=1S/C11H16N2O4S/c1-2-15-10(14)9-12-13-11(17-9)18-7-8-5-3-4-6-16-8/h8H,2-7H2,1H3
InChIKeyGTOJYAJSAQQXKE-UHFFFAOYSA-N
XLogP1.91
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-methylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699933
ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700034
ethyl 4-amino-2-(oxan-2-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 42988583
ethyl 2-methyl-2-[[(2S)-oxan-2-yl]methylsulfanyl]propanoate
CID 59268005
2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 95168548
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
ethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619354
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
2-[[5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42902948
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7987095

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116700057) is ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCC2CCCCO2)o1.
What is the InChIKey of ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is GTOJYAJSAQQXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-2-15-10(14)9-12-13-11(17-9)18-7-8-5-3-4-6-16-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).