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

C11H12BrN3OS — CID 82840739

IUPAC3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESCCc1nnc(CSc2ccc(N)cc2Br)o1
InChIInChI=1S/C11H12BrN3OS/c1-2-10-14-15-11(16-10)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6,13H2,1H3
InChIKeyGDSKFHLZYFODLI-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.27
Rot. Bonds4

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

3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 82840739) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
PubChem CID82840739
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESCCc1nnc(CSc2ccc(N)cc2Br)o1
InChIInChI=1S/C11H12BrN3OS/c1-2-10-14-15-11(16-10)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6,13H2,1H3
InChIKeyGDSKFHLZYFODLI-UHFFFAOYSA-N
XLogP3.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.27
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 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (CID 82840739) is 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is CCc1nnc(CSc2ccc(N)cc2Br)o1.
What is the InChIKey of 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is GDSKFHLZYFODLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-2-10-14-15-11(16-10)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6,13H2,1H3.
What are the key properties of 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline has a molecular weight of 314.21 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82840739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).