3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one

C20H18O2S — CID 4077181

IUPAC3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCc1ccc(SC(CC(=O)c2ccccc2)c2ccco2)cc1
InChIInChI=1S/C20H18O2S/c1-15-9-11-17(12-10-15)23-20(19-8-5-13-22-19)14-18(21)16-6-3-2-4-7-16/h2-13,20H,14H2,1H3
InChIKeyFOWOEEFJJGTHLX-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.69
Rot. Bonds6

About 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one

3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one (PubChem CID 4077181) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
PubChem CID4077181
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Name3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCc1ccc(SC(CC(=O)c2ccccc2)c2ccco2)cc1
InChIInChI=1S/C20H18O2S/c1-15-9-11-17(12-10-15)23-20(19-8-5-13-22-19)14-18(21)16-6-3-2-4-7-16/h2-13,20H,14H2,1H3
InChIKeyFOWOEEFJJGTHLX-UHFFFAOYSA-N
XLogP5.69
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
2-(furan-2-yl)-4-oxo-4-phenylbutanoic acid
CID 12615241
3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 4187359
(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 1047737
(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 1184773
methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate
CID 134919706
2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid
CID 46910822
(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 703237
methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate
CID 102294169
2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
CID 71680534
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one (CID 4077181) is 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one is Cc1ccc(SC(CC(=O)c2ccccc2)c2ccco2)cc1.
What is the InChIKey of 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is FOWOEEFJJGTHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S/c1-15-9-11-17(12-10-15)23-20(19-8-5-13-22-19)14-18(21)16-6-3-2-4-7-16/h2-13,20H,14H2,1H3.
What are the key properties of 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 322.43 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 4077181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).