ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate

C13H20N2O3S — CID 80620640

IUPACethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H20N2O3S/c1-3-9(13(16)17-4-2)12-14-11(15-18-12)10-7-5-6-8-19-10/h9-10H,3-8H2,1-2H3
InChIKeyJYAYNVUBDDDWGQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 80620640) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID80620640
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H20N2O3S/c1-3-9(13(16)17-4-2)12-14-11(15-18-12)10-7-5-6-8-19-10/h9-10H,3-8H2,1-2H3
InChIKeyJYAYNVUBDDDWGQ-UHFFFAOYSA-N
XLogP3.08
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 80637565
ethyl 3-methyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620100
2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80620091
5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80638291
ethyl 2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-4-methylpentanoate
CID 79481205
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 80637950
ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474608
ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 80620009
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620093
ethyl 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79482082
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate (CID 80620640) is ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(C2CCCCS2)no1.
What is the InChIKey of ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is JYAYNVUBDDDWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-9(13(16)17-4-2)12-14-11(15-18-12)10-7-5-6-8-19-10/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 284.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 80620640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).