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

C19H16O3S — CID 123970367

IUPACS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate
SMILESCCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C19H16O3S/c1-2-17(20)23-15-10-8-13(9-11-15)16-12-22-19(21)18(16)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChIKeyYVEMHZVYQHLWBN-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.18
Rot. Bonds4

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

S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate (PubChem CID 123970367) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate.

Molecular Properties

Compound NameS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate
PubChem CID123970367
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC NameS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate
SMILESCCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C19H16O3S/c1-2-17(20)23-15-10-8-13(9-11-15)16-12-22-19(21)18(16)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChIKeyYVEMHZVYQHLWBN-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.18
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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Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
5-Hydroxyrofecoxib
CID 9973893
3,4-diphenyl-5H-furan-2-one
CID 344049
Gymnoascolide A
CID 11593998
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate?
The IUPAC name of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate (CID 123970367) is S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate.
What is the SMILES notation for S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate?
The canonical SMILES for S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate is CCC(=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] propanethioate?
The InChIKey is YVEMHZVYQHLWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c1-2-17(20)23-15-10-8-13(9-11-15)16-12-22-19(21)18(16)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3.
What are the key properties of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate?
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate has a molecular weight of 324.40 g/mol, XLogP of 4.18, 4 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] propanethioate is sourced from PubChem (CID 123970367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).