2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

C11H13ClFN3OS — CID 6603348

IUPAC2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCl.NCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C11H12FN3OS.ClH/c12-9-3-1-8(2-4-9)7-17-11-15-14-10(16-11)5-6-13;/h1-4H,5-7,13H2;1H
InChIKeyZYRMDIZNCYRTMM-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.42
Rot. Bonds5

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

2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (PubChem CID 6603348) has the molecular formula C11H13ClFN3OS and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
PubChem CID6603348
Molecular FormulaC11H13ClFN3OS
Molecular Weight289.76 g/mol
Exact Mass289.05
IUPAC Name2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCl.NCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C11H12FN3OS.ClH/c12-9-3-1-8(2-4-9)7-17-11-15-14-10(16-11)5-6-13;/h1-4H,5-7,13H2;1H
InChIKeyZYRMDIZNCYRTMM-UHFFFAOYSA-N
XLogP2.42
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (CID 6603348) is 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is Cl.NCCc1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The InChIKey is ZYRMDIZNCYRTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS.ClH/c12-9-3-1-8(2-4-9)7-17-11-15-14-10(16-11)5-6-13;/h1-4H,5-7,13H2;1H.
What are the key properties of 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride has a molecular weight of 289.76 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 2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 6603348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).