3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one

C18H15FO2S2 — CID 3122797

IUPAC3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one
SMILESO=C(CC(SCc1ccco1)c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H15FO2S2/c19-14-7-5-13(6-8-14)18(23-12-15-3-1-9-21-15)11-16(20)17-4-2-10-22-17/h1-10,18H,11-12H2
InChIKeyJNLOIQYLFQCJHE-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.73
Rot. Bonds7

About 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one

3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one (PubChem CID 3122797) has the molecular formula C18H15FO2S2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one
PubChem CID3122797
Molecular FormulaC18H15FO2S2
Molecular Weight346.45 g/mol
Exact Mass346.05
IUPAC Name3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one
SMILESO=C(CC(SCc1ccco1)c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H15FO2S2/c19-14-7-5-13(6-8-14)18(23-12-15-3-1-9-21-15)11-16(20)17-4-2-10-22-17/h1-10,18H,11-12H2
InChIKeyJNLOIQYLFQCJHE-UHFFFAOYSA-N
XLogP5.73
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one (CID 3122797) is 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one is O=C(CC(SCc1ccco1)c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
The InChIKey is JNLOIQYLFQCJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO2S2/c19-14-7-5-13(6-8-14)18(23-12-15-3-1-9-21-15)11-16(20)17-4-2-10-22-17/h1-10,18H,11-12H2.
What are the key properties of 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one has a molecular weight of 346.45 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 3122797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).