3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole

C9H12N4OS2 — CID 47151087

IUPAC3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2nncs2)n1
InChIInChI=1S/C9H12N4OS2/c1-9(2,3)7-11-6(14-13-7)4-15-8-12-10-5-16-8/h5H,4H2,1-3H3
InChIKeyOASYTCGDBVAZJJ-UHFFFAOYSA-N
MW256.36 g/mol
LogP2.51
Rot. Bonds3

About 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole

3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 47151087) has the molecular formula C9H12N4OS2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID47151087
Molecular FormulaC9H12N4OS2
Molecular Weight256.36 g/mol
Exact Mass256.05
IUPAC Name3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2nncs2)n1
InChIInChI=1S/C9H12N4OS2/c1-9(2,3)7-11-6(14-13-7)4-15-8-12-10-5-16-8/h5H,4H2,1-3H3
InChIKeyOASYTCGDBVAZJJ-UHFFFAOYSA-N
XLogP2.51
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 47151087) is 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)(C)c1noc(CSc2nncs2)n1.
What is the InChIKey of 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is OASYTCGDBVAZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS2/c1-9(2,3)7-11-6(14-13-7)4-15-8-12-10-5-16-8/h5H,4H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 256.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 47151087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).