2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole

C13H15FN3OS+ — CID 4872090

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole
SMILESFc1ccccc1CSc1nnc(C2CCC[NH2+]2)o1
InChIInChI=1S/C13H14FN3OS/c14-10-5-2-1-4-9(10)8-19-13-17-16-12(18-13)11-6-3-7-15-11/h1-2,4-5,11,15H,3,6-8H2/p+1
InChIKeyLOFWHLUNKRFUDM-UHFFFAOYSA-O
MW280.35 g/mol
LogP1.90
Rot. Bonds4

About 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole

2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole (PubChem CID 4872090) has the molecular formula C13H15FN3OS+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole
PubChem CID4872090
Molecular FormulaC13H15FN3OS+
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole
SMILESFc1ccccc1CSc1nnc(C2CCC[NH2+]2)o1
InChIInChI=1S/C13H14FN3OS/c14-10-5-2-1-4-9(10)8-19-13-17-16-12(18-13)11-6-3-7-15-11/h1-2,4-5,11,15H,3,6-8H2/p+1
InChIKeyLOFWHLUNKRFUDM-UHFFFAOYSA-O
XLogP1.90
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole (CID 4872090) is 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole is Fc1ccccc1CSc1nnc(C2CCC[NH2+]2)o1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole?
The InChIKey is LOFWHLUNKRFUDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14FN3OS/c14-10-5-2-1-4-9(10)8-19-13-17-16-12(18-13)11-6-3-7-15-11/h1-2,4-5,11,15H,3,6-8H2/p+1.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole?
2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole has a molecular weight of 280.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 4872090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).