5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole

C14H17BrN2OS — CID 55544989

IUPAC5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole
SMILESCC(Sc1ccc(Br)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H17BrN2OS/c1-9(19-11-7-5-10(15)6-8-11)12-16-13(17-18-12)14(2,3)4/h5-9H,1-4H3
InChIKeyNEECCFJXCOAQDO-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.98
Rot. Bonds3

About 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole

5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole (PubChem CID 55544989) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole
PubChem CID55544989
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole
SMILESCC(Sc1ccc(Br)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H17BrN2OS/c1-9(19-11-7-5-10(15)6-8-11)12-16-13(17-18-12)14(2,3)4/h5-9H,1-4H3
InChIKeyNEECCFJXCOAQDO-UHFFFAOYSA-N
XLogP4.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole (CID 55544989) is 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole is CC(Sc1ccc(Br)cc1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole?
The InChIKey is NEECCFJXCOAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-9(19-11-7-5-10(15)6-8-11)12-16-13(17-18-12)14(2,3)4/h5-9H,1-4H3.
What are the key properties of 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole?
5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole has a molecular weight of 341.27 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 55544989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).