3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one

C20H20O2S — CID 19361706

IUPAC3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one
SMILESCSc1ccc(C2=C(Cc3ccccc3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C20H20O2S/c1-20(2)18(15-9-11-16(23-3)12-10-15)17(19(21)22-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyQBLWJJYEVNVEIT-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.74
Rot. Bonds4

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

3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one (PubChem CID 19361706) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one.

Molecular Properties

Compound Name3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one
PubChem CID19361706
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Name3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one
SMILESCSc1ccc(C2=C(Cc3ccccc3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C20H20O2S/c1-20(2)18(15-9-11-16(23-3)12-10-15)17(19(21)22-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyQBLWJJYEVNVEIT-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
The IUPAC name of 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one (CID 19361706) is 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one.
What is the SMILES notation for 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
The canonical SMILES for 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one is CSc1ccc(C2=C(Cc3ccccc3)C(=O)OC2(C)C)cc1.
What is the InChIKey of 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
The InChIKey is QBLWJJYEVNVEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-20(2)18(15-9-11-16(23-3)12-10-15)17(19(21)22-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one has a molecular weight of 324.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one is sourced from PubChem (CID 19361706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).