2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole

C13H14ClFN3OS+ — CID 7551999

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole
SMILESFc1cccc(Cl)c1CSc1nnc([C@@H]2CCC[NH2+]2)o1
InChIInChI=1S/C13H13ClFN3OS/c14-9-3-1-4-10(15)8(9)7-20-13-18-17-12(19-13)11-5-2-6-16-11/h1,3-4,11,16H,2,5-7H2/p+1/t11-/m0/s1
InChIKeyIPGRASLNPAJUSV-NSHDSACASA-O
MW314.79 g/mol
LogP2.55
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole (PubChem CID 7551999) has the molecular formula C13H14ClFN3OS+ and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole
PubChem CID7551999
Molecular FormulaC13H14ClFN3OS+
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole
SMILESFc1cccc(Cl)c1CSc1nnc([C@@H]2CCC[NH2+]2)o1
InChIInChI=1S/C13H13ClFN3OS/c14-9-3-1-4-10(15)8(9)7-20-13-18-17-12(19-13)11-5-2-6-16-11/h1,3-4,11,16H,2,5-7H2/p+1/t11-/m0/s1
InChIKeyIPGRASLNPAJUSV-NSHDSACASA-O
XLogP2.55
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole (CID 7551999) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole is Fc1cccc(Cl)c1CSc1nnc([C@@H]2CCC[NH2+]2)o1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole?
The InChIKey is IPGRASLNPAJUSV-NSHDSACASA-O. The full InChI is InChI=1S/C13H13ClFN3OS/c14-9-3-1-4-10(15)8(9)7-20-13-18-17-12(19-13)11-5-2-6-16-11/h1,3-4,11,16H,2,5-7H2/p+1/t11-/m0/s1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole has a molecular weight of 314.79 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 7551999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).