S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate

C20H18O3S — CID 59738821

IUPACS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
SMILESCCCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C20H18O3S/c1-2-6-18(21)24-16-11-9-14(10-12-16)17-13-23-20(22)19(17)15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3
InChIKeyPFWLBWWFRNYLLY-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.57
Rot. Bonds5

About S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate

S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate (PubChem CID 59738821) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate.

Molecular Properties

Compound NameS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
PubChem CID59738821
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC NameS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
SMILESCCCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C20H18O3S/c1-2-6-18(21)24-16-11-9-14(10-12-16)17-13-23-20(22)19(17)15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3
InChIKeyPFWLBWWFRNYLLY-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate?
The IUPAC name of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate (CID 59738821) is S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate.
What is the SMILES notation for S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate?
The canonical SMILES for S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate is CCCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.
What is the InChIKey of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate?
The InChIKey is PFWLBWWFRNYLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c1-2-6-18(21)24-16-11-9-14(10-12-16)17-13-23-20(22)19(17)15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3.
What are the key properties of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate?
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate has a molecular weight of 338.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate is sourced from PubChem (CID 59738821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).