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

C22H24O3S — CID 143153537

IUPACethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
SMILESCC.CCCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C20H18O3S.C2H6/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;1-2/h3-5,7-12H,2,6,13H2,1H3;1-2H3
InChIKeyGZUWBTFFNRSRTH-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.60
Rot. Bonds5

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

ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate (PubChem CID 143153537) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate.

Molecular Properties

Compound Nameethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
PubChem CID143153537
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Nameethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
SMILESCC.CCCC(=O)Sc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C20H18O3S.C2H6/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;1-2/h3-5,7-12H,2,6,13H2,1H3;1-2H3
InChIKeyGZUWBTFFNRSRTH-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.60
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] butanethioate?
The IUPAC name of ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate (CID 143153537) is ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate.
What is the SMILES notation for ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate?
The canonical SMILES for ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate is CC.CCCC(=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] butanethioate?
The InChIKey is GZUWBTFFNRSRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S.C2H6/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;1-2/h3-5,7-12H,2,6,13H2,1H3;1-2H3.
What are the key properties of ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate?
ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate has a molecular weight of 368.50 g/mol, XLogP of 5.60, 5 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] butanethioate is sourced from PubChem (CID 143153537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).