2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline

C11H12FN3OS — CID 43304320

IUPAC2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCc1noc(CSc2ccc(F)cc2N)n1
InChIInChI=1S/C11H12FN3OS/c1-2-10-14-11(16-15-10)6-17-9-4-3-7(12)5-8(9)13/h3-5H,2,6,13H2,1H3
InChIKeyXMJGVTRZKNXLCC-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.65
Rot. Bonds4

About 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline

2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline (PubChem CID 43304320) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
PubChem CID43304320
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCc1noc(CSc2ccc(F)cc2N)n1
InChIInChI=1S/C11H12FN3OS/c1-2-10-14-11(16-15-10)6-17-9-4-3-7(12)5-8(9)13/h3-5H,2,6,13H2,1H3
InChIKeyXMJGVTRZKNXLCC-UHFFFAOYSA-N
XLogP2.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.65
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 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline (CID 43304320) is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline is CCc1noc(CSc2ccc(F)cc2N)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is XMJGVTRZKNXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-2-10-14-11(16-15-10)6-17-9-4-3-7(12)5-8(9)13/h3-5H,2,6,13H2,1H3.
What are the key properties of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 253.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43304320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).