2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

C11H12ClN3OS — CID 938131

IUPAC2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C11H12ClN3OS/c12-9-3-1-8(2-4-9)7-17-11-15-14-10(16-11)5-6-13/h1-4H,5-7,13H2
InChIKeyKFPJPSWQJXTPMX-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.52
Rot. Bonds5

About 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 938131) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID938131
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C11H12ClN3OS/c12-9-3-1-8(2-4-9)7-17-11-15-14-10(16-11)5-6-13/h1-4H,5-7,13H2
InChIKeyKFPJPSWQJXTPMX-UHFFFAOYSA-N
XLogP2.52
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (CID 938131) is 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(SCc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is KFPJPSWQJXTPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-9-3-1-8(2-4-9)7-17-11-15-14-10(16-11)5-6-13/h1-4H,5-7,13H2.
What are the key properties of 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 269.76 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 938131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).