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

C19H18O2S2 — CID 5147440

IUPAC3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(SCc2ccco2)c2cccs2)cc1
InChIInChI=1S/C19H18O2S2/c1-14-6-8-15(9-7-14)17(20)12-19(18-5-3-11-22-18)23-13-16-4-2-10-21-16/h2-11,19H,12-13H2,1H3
InChIKeyAYBIGZADJWYZJH-UHFFFAOYSA-N
MW342.49 g/mol
LogP5.90
Rot. Bonds7

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

3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one (PubChem CID 5147440) has the molecular formula C19H18O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
PubChem CID5147440
Molecular FormulaC19H18O2S2
Molecular Weight342.49 g/mol
Exact Mass342.07
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(SCc2ccco2)c2cccs2)cc1
InChIInChI=1S/C19H18O2S2/c1-14-6-8-15(9-7-14)17(20)12-19(18-5-3-11-22-18)23-13-16-4-2-10-21-16/h2-11,19H,12-13H2,1H3
InChIKeyAYBIGZADJWYZJH-UHFFFAOYSA-N
XLogP5.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one (CID 5147440) is 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one is Cc1ccc(C(=O)CC(SCc2ccco2)c2cccs2)cc1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is AYBIGZADJWYZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S2/c1-14-6-8-15(9-7-14)17(20)12-19(18-5-3-11-22-18)23-13-16-4-2-10-21-16/h2-11,19H,12-13H2,1H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 342.49 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 5147440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).