2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

C11H12Cl2FN3OS — CID 6603367

IUPAC2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCl.NCCc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H11ClFN3OS.ClH/c12-8-2-1-3-9(13)7(8)6-18-11-16-15-10(17-11)4-5-14;/h1-3H,4-6,14H2;1H
InChIKeyDIEZABFKJGFGST-UHFFFAOYSA-N
MW324.21 g/mol
LogP3.08
Rot. Bonds5

About 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (PubChem CID 6603367) has the molecular formula C11H12Cl2FN3OS and a molecular weight of 324.21 g/mol. Its IUPAC name is 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
PubChem CID6603367
Molecular FormulaC11H12Cl2FN3OS
Molecular Weight324.21 g/mol
Exact Mass323.01
IUPAC Name2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCl.NCCc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H11ClFN3OS.ClH/c12-8-2-1-3-9(13)7(8)6-18-11-16-15-10(17-11)4-5-14;/h1-3H,4-6,14H2;1H
InChIKeyDIEZABFKJGFGST-UHFFFAOYSA-N
XLogP3.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (CID 6603367) is 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is Cl.NCCc1nnc(SCc2c(F)cccc2Cl)o1.
What is the InChIKey of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The InChIKey is DIEZABFKJGFGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3OS.ClH/c12-8-2-1-3-9(13)7(8)6-18-11-16-15-10(17-11)4-5-14;/h1-3H,4-6,14H2;1H.
What are the key properties of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride has a molecular weight of 324.21 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 6603367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).