2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

C19H19FN2OS2 — CID 112786762

IUPAC2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCCSc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C19H19FN2OS2/c1-14(15-5-3-2-4-6-15)13-18-21-22-19(23-18)25-12-11-24-17-9-7-16(20)8-10-17/h2-10,14H,11-13H2,1H3
InChIKeyPYFCPRRHIRGMPC-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.44
Rot. Bonds8

About 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (PubChem CID 112786762) has the molecular formula C19H19FN2OS2 and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
PubChem CID112786762
Molecular FormulaC19H19FN2OS2
Molecular Weight374.51 g/mol
Exact Mass374.09
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCCSc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C19H19FN2OS2/c1-14(15-5-3-2-4-6-15)13-18-21-22-19(23-18)25-12-11-24-17-9-7-16(20)8-10-17/h2-10,14H,11-13H2,1H3
InChIKeyPYFCPRRHIRGMPC-UHFFFAOYSA-N
XLogP5.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (CID 112786762) is 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is CC(Cc1nnc(SCCSc2ccc(F)cc2)o1)c1ccccc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The InChIKey is PYFCPRRHIRGMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2OS2/c1-14(15-5-3-2-4-6-15)13-18-21-22-19(23-18)25-12-11-24-17-9-7-16(20)8-10-17/h2-10,14H,11-13H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole has a molecular weight of 374.51 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 112786762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).