3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one

C18H15FO3S — CID 3624800

IUPAC3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
SMILESO=C(CC(SCc1ccco1)c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C18H15FO3S/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
InChIKeyJKKCXQHPWSXJDL-UHFFFAOYSA-N
MW330.38 g/mol
LogP5.26
Rot. Bonds7

About 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one

3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one (PubChem CID 3624800) has the molecular formula C18H15FO3S and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
PubChem CID3624800
Molecular FormulaC18H15FO3S
Molecular Weight330.38 g/mol
Exact Mass330.07
IUPAC Name3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
SMILESO=C(CC(SCc1ccco1)c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C18H15FO3S/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
InChIKeyJKKCXQHPWSXJDL-UHFFFAOYSA-N
XLogP5.26
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Fluoro-phenyl)-furan-2-carbaldehyde
CID 766117
5-(2,4-Difluorophenyl)furan-2-carbaldehyde
CID 592189
5-Phenyl-2-furaldehyde
CID 2769420
1-(Furan-2-yl)-3-[(2-hydroxyethyl)sulfanyl]-3-(4-methylphenyl)propan-1-one
CID 2998990
[3,5-Bis(2-furylcarbonyl)phenyl](2-furyl)methanone
CID 1211342
Methanone, 2-furanylphenyl-
CID 137679
5-(2-Fluorophenyl)furan-2-carbaldehyde
CID 960559
3-(4-Fluorophenyl)-1-(2-furyl)-3-(2-hydroxyethylthio)propan-1-one
CID 2999635
1-(2-Furanyl)-3-(phenylthio)-3-thiophen-2-yl-1-propanone
CID 2997536
(2E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(thiophen-2-yl)prop-2-en-1-one
CID 5337152
(E)-1-(furan-2-yl)-3-[4-(thiiran-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 162671892
(2E)-3-(4-Fluorophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6007377

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one (CID 3624800) is 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one is O=C(CC(SCc1ccco1)c1ccc(F)cc1)c1ccco1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
The InChIKey is JKKCXQHPWSXJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO3S/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)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one has a molecular weight of 330.38 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)propan-1-one is sourced from PubChem (CID 3624800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).