2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole

C11H15N3O2S — CID 84587308

IUPAC2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSCc2ccon2)o1
InChIInChI=1S/C11H15N3O2S/c1-11(2,3)10-13-12-9(16-10)7-17-6-8-4-5-15-14-8/h4-5H,6-7H2,1-3H3
InChIKeyIDDASYCLORIHJZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.79
Rot. Bonds4

About 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole

2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 84587308) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID84587308
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSCc2ccon2)o1
InChIInChI=1S/C11H15N3O2S/c1-11(2,3)10-13-12-9(16-10)7-17-6-8-4-5-15-14-8/h4-5H,6-7H2,1-3H3
InChIKeyIDDASYCLORIHJZ-UHFFFAOYSA-N
XLogP2.79
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole (CID 84587308) is 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole is CC(C)(C)c1nnc(CSCc2ccon2)o1.
What is the InChIKey of 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is IDDASYCLORIHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-11(2,3)10-13-12-9(16-10)7-17-6-8-4-5-15-14-8/h4-5H,6-7H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 253.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 84587308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).