5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

C12H12F2N2O2S2 — CID 170565256

IUPAC5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(OCC(F)CSCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H12F2N2O2S2/c13-8-1-3-10(4-2-8)17-5-9(14)6-20-7-11-15-16-12(19)18-11/h1-4,9H,5-7H2,(H,16,19)
InChIKeyAHZCPMRVUILYMH-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.52
Rot. Bonds7

About 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 170565256) has the molecular formula C12H12F2N2O2S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID170565256
Molecular FormulaC12H12F2N2O2S2
Molecular Weight318.37 g/mol
Exact Mass318.03
IUPAC Name5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(OCC(F)CSCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H12F2N2O2S2/c13-8-1-3-10(4-2-8)17-5-9(14)6-20-7-11-15-16-12(19)18-11/h1-4,9H,5-7H2,(H,16,19)
InChIKeyAHZCPMRVUILYMH-UHFFFAOYSA-N
XLogP3.52
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 170565256) is 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is Fc1ccc(OCC(F)CSCc2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is AHZCPMRVUILYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S2/c13-8-1-3-10(4-2-8)17-5-9(14)6-20-7-11-15-16-12(19)18-11/h1-4,9H,5-7H2,(H,16,19).
What are the key properties of 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 318.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 170565256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).