S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane

C21H22O3S — CID 144635021

IUPACS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane
SMILESCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.CCC
InChIInChI=1S/C18H14O3S.C3H8/c1-12(19)22-15-9-7-13(8-10-15)16-11-21-18(20)17(16)14-5-3-2-4-6-14;1-3-2/h2-10H,11H2,1H3;3H2,1-2H3
InChIKeyWKFAUXWKCVFYKT-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.21
Rot. Bonds3

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

S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane (PubChem CID 144635021) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane.

Molecular Properties

Compound NameS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane
PubChem CID144635021
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC NameS-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane
SMILESCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.CCC
InChIInChI=1S/C18H14O3S.C3H8/c1-12(19)22-15-9-7-13(8-10-15)16-11-21-18(20)17(16)14-5-3-2-4-6-14;1-3-2/h2-10H,11H2,1H3;3H2,1-2H3
InChIKeyWKFAUXWKCVFYKT-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.21
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] ethanethioate;propane?
The IUPAC name of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane (CID 144635021) is S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane.
What is the SMILES notation for S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane?
The canonical SMILES for S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane is CC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.CCC.
What is the InChIKey of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane?
The InChIKey is WKFAUXWKCVFYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S.C3H8/c1-12(19)22-15-9-7-13(8-10-15)16-11-21-18(20)17(16)14-5-3-2-4-6-14;1-3-2/h2-10H,11H2,1H3;3H2,1-2H3.
What are the key properties of S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane?
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane has a molecular weight of 354.47 g/mol, XLogP of 5.21, 3 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] ethanethioate;propane is sourced from PubChem (CID 144635021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).