1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine

C12H15N3OS — CID 3096909

IUPAC1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
SMILESCCSc1nnc(C(N)Cc2ccccc2)o1
InChIInChI=1S/C12H15N3OS/c1-2-17-12-15-14-11(16-12)10(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3
InChIKeyXFKKBHQXKGVWHM-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.42
Rot. Bonds5

About 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine

1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine (PubChem CID 3096909) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
PubChem CID3096909
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
SMILESCCSc1nnc(C(N)Cc2ccccc2)o1
InChIInChI=1S/C12H15N3OS/c1-2-17-12-15-14-11(16-12)10(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3
InChIKeyXFKKBHQXKGVWHM-UHFFFAOYSA-N
XLogP2.42
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine?
The IUPAC name of 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine (CID 3096909) is 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine.
What is the SMILES notation for 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine?
The canonical SMILES for 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine is CCSc1nnc(C(N)Cc2ccccc2)o1.
What is the InChIKey of 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine?
The InChIKey is XFKKBHQXKGVWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-17-12-15-14-11(16-12)10(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3.
What are the key properties of 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine?
1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine has a molecular weight of 249.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine is sourced from PubChem (CID 3096909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).