3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione

C18H14O4S — CID 46225332

IUPAC3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(SC)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C18H14O4S/c1-21-13-7-3-11(4-8-13)15-16(18(20)22-17(15)19)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3
InChIKeyOFINBAFWLFWQHB-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione

3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione (PubChem CID 46225332) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione
PubChem CID46225332
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(SC)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C18H14O4S/c1-21-13-7-3-11(4-8-13)15-16(18(20)22-17(15)19)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3
InChIKeyOFINBAFWLFWQHB-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione (CID 46225332) is 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione is COc1ccc(C2=C(c3ccc(SC)cc3)C(=O)OC2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione?
The InChIKey is OFINBAFWLFWQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c1-21-13-7-3-11(4-8-13)15-16(18(20)22-17(15)19)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione?
3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione has a molecular weight of 326.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)furan-2,5-dione is sourced from PubChem (CID 46225332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).