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

C13H16N2OS — CID 58523513

IUPAC2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSc2ccccc2)o1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)12-15-14-11(16-12)9-17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPNLCOWJJTKXJNV-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.66
Rot. Bonds3

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

2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 58523513) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID58523513
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSc2ccccc2)o1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)12-15-14-11(16-12)9-17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPNLCOWJJTKXJNV-UHFFFAOYSA-N
XLogP3.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole (CID 58523513) is 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole is CC(C)(C)c1nnc(CSc2ccccc2)o1.
What is the InChIKey of 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is PNLCOWJJTKXJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2,3)12-15-14-11(16-12)9-17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 248.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(phenylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 58523513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).