2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one

C19H18O2S — CID 18386116

IUPAC2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one
SMILESCSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H18O2S/c1-19(2)18(20)16(13-7-5-4-6-8-13)17(21-19)14-9-11-15(22-3)12-10-14/h4-12H,1-3H3
InChIKeyTWKWROGLONMDBB-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.65
Rot. Bonds3

About 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one

2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one (PubChem CID 18386116) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one
PubChem CID18386116
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one
SMILESCSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H18O2S/c1-19(2)18(20)16(13-7-5-4-6-8-13)17(21-19)14-9-11-15(22-3)12-10-14/h4-12H,1-3H3
InChIKeyTWKWROGLONMDBB-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.65
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 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one (CID 18386116) is 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one is CSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)cc1.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one?
The InChIKey is TWKWROGLONMDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-19(2)18(20)16(13-7-5-4-6-8-13)17(21-19)14-9-11-15(22-3)12-10-14/h4-12H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one?
2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one has a molecular weight of 310.42 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfanylphenyl)-4-phenylfuran-3-one is sourced from PubChem (CID 18386116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).