1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate

C13H20N2O5S — CID 55552588

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate
SMILESCC(OC(=O)C1CCS(=O)(=O)C1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C13H20N2O5S/c1-8(10-14-12(15-20-10)13(2,3)4)19-11(16)9-5-6-21(17,18)7-9/h8-9H,5-7H2,1-4H3
InChIKeyNLGQPEHZRZPNKW-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.41
Rot. Bonds3

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate (PubChem CID 55552588) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate
PubChem CID55552588
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate
SMILESCC(OC(=O)C1CCS(=O)(=O)C1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C13H20N2O5S/c1-8(10-14-12(15-20-10)13(2,3)4)19-11(16)9-5-6-21(17,18)7-9/h8-9H,5-7H2,1-4H3
InChIKeyNLGQPEHZRZPNKW-UHFFFAOYSA-N
XLogP1.41
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate (CID 55552588) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate is CC(OC(=O)C1CCS(=O)(=O)C1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate?
The InChIKey is NLGQPEHZRZPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8(10-14-12(15-20-10)13(2,3)4)19-11(16)9-5-6-21(17,18)7-9/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 55552588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).