2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one

C15H16O2S — CID 15086688

IUPAC2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one
SMILESCSc1ccc(/C=C/C2=CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C15H16O2S/c1-15(2)14(16)10-12(17-15)7-4-11-5-8-13(18-3)9-6-11/h4-10H,1-3H3/b7-4+
InChIKeyHGLSVTBKYWWPNE-QPJJXVBHSA-N
MW260.36 g/mol
LogP3.68
Rot. Bonds3

About 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one

2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one (PubChem CID 15086688) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one
PubChem CID15086688
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one
SMILESCSc1ccc(/C=C/C2=CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C15H16O2S/c1-15(2)14(16)10-12(17-15)7-4-11-5-8-13(18-3)9-6-11/h4-10H,1-3H3/b7-4+
InChIKeyHGLSVTBKYWWPNE-QPJJXVBHSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one (CID 15086688) is 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one is CSc1ccc(/C=C/C2=CC(=O)C(C)(C)O2)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one?
The InChIKey is HGLSVTBKYWWPNE-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16O2S/c1-15(2)14(16)10-12(17-15)7-4-11-5-8-13(18-3)9-6-11/h4-10H,1-3H3/b7-4+.
What are the key properties of 2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one?
2,2-dimethyl-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one has a molecular weight of 260.36 g/mol, XLogP of 3.68, 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-[(E)-2-(4-methylsulfanylphenyl)ethenyl]furan-3-one is sourced from PubChem (CID 15086688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).