5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one

C19H16Cl2O2S — CID 18386046

IUPAC5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one
SMILESCSc1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1Cl
InChIInChI=1S/C19H16Cl2O2S/c1-19(2)18(22)16(11-5-4-6-13(20)9-11)17(23-19)12-7-8-15(24-3)14(21)10-12/h4-10H,1-3H3
InChIKeyLGAOAFRYGQUNQF-UHFFFAOYSA-N
MW379.31 g/mol
LogP5.96
Rot. Bonds3

About 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one

5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one (PubChem CID 18386046) has the molecular formula C19H16Cl2O2S and a molecular weight of 379.31 g/mol. Its IUPAC name is 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one
PubChem CID18386046
Molecular FormulaC19H16Cl2O2S
Molecular Weight379.31 g/mol
Exact Mass378.02
IUPAC Name5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one
SMILESCSc1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1Cl
InChIInChI=1S/C19H16Cl2O2S/c1-19(2)18(22)16(11-5-4-6-13(20)9-11)17(23-19)12-7-8-15(24-3)14(21)10-12/h4-10H,1-3H3
InChIKeyLGAOAFRYGQUNQF-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one (CID 18386046) is 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one is CSc1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one?
The InChIKey is LGAOAFRYGQUNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O2S/c1-19(2)18(22)16(11-5-4-6-13(20)9-11)17(23-19)12-7-8-15(24-3)14(21)10-12/h4-10H,1-3H3.
What are the key properties of 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one?
5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one has a molecular weight of 379.31 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 18386046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).