1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone

C20H17FO2S — CID 146270261

IUPAC1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone
SMILESCC(=O)c1cc(C(Sc2ccc(F)cc2)c2ccccc2)oc1C
InChIInChI=1S/C20H17FO2S/c1-13(22)18-12-19(23-14(18)2)20(15-6-4-3-5-7-15)24-17-10-8-16(21)9-11-17/h3-12,20H,1-2H3
InChIKeyNLAKIIMBKRIUFK-UHFFFAOYSA-N
MW340.42 g/mol
LogP5.81
Rot. Bonds5

About 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone

1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone (PubChem CID 146270261) has the molecular formula C20H17FO2S and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone
PubChem CID146270261
Molecular FormulaC20H17FO2S
Molecular Weight340.42 g/mol
Exact Mass340.09
IUPAC Name1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone
SMILESCC(=O)c1cc(C(Sc2ccc(F)cc2)c2ccccc2)oc1C
InChIInChI=1S/C20H17FO2S/c1-13(22)18-12-19(23-14(18)2)20(15-6-4-3-5-7-15)24-17-10-8-16(21)9-11-17/h3-12,20H,1-2H3
InChIKeyNLAKIIMBKRIUFK-UHFFFAOYSA-N
XLogP5.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoro-4-[(R)-phenyl(phenylsulfanyl)methyl]benzene
CID 134849362
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
S-(4-fluorophenyl) 2-phenylpropanethioate
CID 168875639
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
1-(2,4-difluorophenyl)-2-phenylsulfanylpropan-1-one
CID 43232354
3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
CID 784681
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
2,5-dimethyl-N'-[(2R)-2-phenyl-2-phenylsulfanylacetyl]furan-3-carbohydrazide
CID 7600611
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842
N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098381
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334213
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone (CID 146270261) is 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone is CC(=O)c1cc(C(Sc2ccc(F)cc2)c2ccccc2)oc1C.
What is the InChIKey of 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone?
The InChIKey is NLAKIIMBKRIUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO2S/c1-13(22)18-12-19(23-14(18)2)20(15-6-4-3-5-7-15)24-17-10-8-16(21)9-11-17/h3-12,20H,1-2H3.
What are the key properties of 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone?
1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone has a molecular weight of 340.42 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone is sourced from PubChem (CID 146270261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).