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

C22H26O3S — CID 144635012

IUPACethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
SMILESCC.CC.CC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C18H14O3S.2C2H6/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;2*1-2/h2-10H,11H2,1H3;2*1-2H3
InChIKeyZQYPVORNUVZRLI-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.85
Rot. Bonds3

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

ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate (PubChem CID 144635012) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate.

Molecular Properties

Compound Nameethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
PubChem CID144635012
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Nameethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
SMILESCC.CC.CC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C18H14O3S.2C2H6/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;2*1-2/h2-10H,11H2,1H3;2*1-2H3
InChIKeyZQYPVORNUVZRLI-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.85
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 ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate?
The IUPAC name of ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate (CID 144635012) is ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate.
What is the SMILES notation for ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate?
The canonical SMILES for ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate is CC.CC.CC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.
What is the InChIKey of ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate?
The InChIKey is ZQYPVORNUVZRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S.2C2H6/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;2*1-2/h2-10H,11H2,1H3;2*1-2H3.
What are the key properties of ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate?
ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate has a molecular weight of 370.51 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate is sourced from PubChem (CID 144635012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).