5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C13H16BrN3OS — CID 65137160

IUPAC5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC(C)SCc1noc(-c2ccc(Br)cc2N)n1
InChIInChI=1S/C13H16BrN3OS/c1-3-8(2)19-7-12-16-13(18-17-12)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7,15H2,1-2H3
InChIKeyMYBIUMFARSWWJU-UHFFFAOYSA-N
MW342.26 g/mol
LogP4.11
Rot. Bonds5

About 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65137160) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65137160
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC(C)SCc1noc(-c2ccc(Br)cc2N)n1
InChIInChI=1S/C13H16BrN3OS/c1-3-8(2)19-7-12-16-13(18-17-12)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7,15H2,1-2H3
InChIKeyMYBIUMFARSWWJU-UHFFFAOYSA-N
XLogP4.11
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65137160) is 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is CCC(C)SCc1noc(-c2ccc(Br)cc2N)n1.
What is the InChIKey of 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is MYBIUMFARSWWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-8(2)19-7-12-16-13(18-17-12)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7,15H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 342.26 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65137160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).