4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one

C20H20O4S2 — CID 10178375

IUPAC4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(C)c3)COC2=O)cc1C
InChIInChI=1S/C20H20O4S2/c1-12-9-15(5-7-17(12)25-3)19-16(11-24-20(19)21)14-6-8-18(13(2)10-14)26(4,22)23/h5-10H,11H2,1-4H3
InChIKeyUAZJPLWRHJMHSP-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.90
Rot. Bonds4

About 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one

4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 10178375) has the molecular formula C20H20O4S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID10178375
Molecular FormulaC20H20O4S2
Molecular Weight388.51 g/mol
Exact Mass388.08
IUPAC Name4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(C)c3)COC2=O)cc1C
InChIInChI=1S/C20H20O4S2/c1-12-9-15(5-7-17(12)25-3)19-16(11-24-20(19)21)14-6-8-18(13(2)10-14)26(4,22)23/h5-10H,11H2,1-4H3
InChIKeyUAZJPLWRHJMHSP-UHFFFAOYSA-N
XLogP3.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one (CID 10178375) is 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one is CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(C)c3)COC2=O)cc1C.
What is the InChIKey of 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is UAZJPLWRHJMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S2/c1-12-9-15(5-7-17(12)25-3)19-16(11-24-20(19)21)14-6-8-18(13(2)10-14)26(4,22)23/h5-10H,11H2,1-4H3.
What are the key properties of 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one?
4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 388.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 10178375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).