2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C13H17N3OS — CID 79205411

IUPAC2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccccc2SC)n1
InChIInChI=1S/C13H17N3OS/c1-4-13(2,14)12-15-11(17-16-12)9-7-5-6-8-10(9)18-3/h5-8H,4,14H2,1-3H3
InChIKeyZVTZEDWQFNHLMC-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.04
Rot. Bonds4

About 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 79205411) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID79205411
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccccc2SC)n1
InChIInChI=1S/C13H17N3OS/c1-4-13(2,14)12-15-11(17-16-12)9-7-5-6-8-10(9)18-3/h5-8H,4,14H2,1-3H3
InChIKeyZVTZEDWQFNHLMC-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 79205411) is 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(C)(N)c1noc(-c2ccccc2SC)n1.
What is the InChIKey of 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is ZVTZEDWQFNHLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-13(2,14)12-15-11(17-16-12)9-7-5-6-8-10(9)18-3/h5-8H,4,14H2,1-3H3.
What are the key properties of 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 79205411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).