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

C11H12ClFN3OS+ — CID 4977059

IUPAC2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium
SMILES[NH3+]CCc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H11ClFN3OS/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/p+1
InChIKeyXOWUYKBMMXQYSC-UHFFFAOYSA-O
MW288.75 g/mol
LogP1.94
Rot. Bonds5

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

2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium (PubChem CID 4977059) has the molecular formula C11H12ClFN3OS+ and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium.

Molecular Properties

Compound Name2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium
PubChem CID4977059
Molecular FormulaC11H12ClFN3OS+
Molecular Weight288.75 g/mol
Exact Mass288.04
IUPAC Name2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium
SMILES[NH3+]CCc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H11ClFN3OS/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/p+1
InChIKeyXOWUYKBMMXQYSC-UHFFFAOYSA-O
XLogP1.94
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-ethylamine
CID 16682348
2-[5-(Phenylmethylthio)-1,3,4-oxadiazol-2-yl]ethylamine, chloride
CID 6602772
2-(5-((2-Chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethanamine hydrochloride
CID 6603367
(S)-1-(5-((2,4-dichlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethanamine hydrochloride
CID 6603429
2-(5-((2-Fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethanamine hydrochloride
CID 6603599
5-(5-((2-Chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentan-1-amine hydrochloride
CID 6603621
2-[5-(2,6-Dichloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-ethylamine
CID 16682533
Tert-butyl (2-(5-((2-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 662916
2-{5-[(4-Fluorophenyl)methylthio]-1,3,4-oxadiazol-2-yl}ethylamine, chloride
CID 6603348
(S)-1-(5-((2,6-dichlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethanamine hydrochloride
CID 9551819
2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethanamine
CID 938131
N-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide
CID 1438565

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium?
The IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium (CID 4977059) is 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium.
What is the SMILES notation for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium?
The canonical SMILES for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium is [NH3+]CCc1nnc(SCc2c(F)cccc2Cl)o1.
What is the InChIKey of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium?
The InChIKey is XOWUYKBMMXQYSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClFN3OS/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/p+1.
What are the key properties of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium?
2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylazanium has a molecular weight of 288.75 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]ethylazanium is sourced from PubChem (CID 4977059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).