4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one

C21H20O2S — CID 10592985

IUPAC4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(/C=C(/Sc2ccccc2)c2ccccc2)=C1C
InChIInChI=1S/C21H20O2S/c1-15-18(20(22)21(15,2)23-3)14-19(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-14H,1-3H3/b19-14+
InChIKeyIULXMUPBSXICCX-XMHGGMMESA-N
MW336.46 g/mol
LogP5.12
Rot. Bonds5

About 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one

4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one (PubChem CID 10592985) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one
PubChem CID10592985
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(/C=C(/Sc2ccccc2)c2ccccc2)=C1C
InChIInChI=1S/C21H20O2S/c1-15-18(20(22)21(15,2)23-3)14-19(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-14H,1-3H3/b19-14+
InChIKeyIULXMUPBSXICCX-XMHGGMMESA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one with MolForge

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Related Compounds

4-Methoxy-4-methyl-3-(4-methylsulfanylphenyl)-2-phenylcyclobut-2-en-1-one
CID 53837369
7-(Benzenesulfinyl)-8-methyl-10-oxaspiro[4.5]dec-7-en-6-one
CID 10401973
3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10569864
2,2-Dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one
CID 10709060
4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one
CID 10762349
3-[(E)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10807782
4,4-Dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one
CID 11778314
ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium
CID 101452637

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one (CID 10592985) is 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one is COC1(C)C(=O)C(/C=C(/Sc2ccccc2)c2ccccc2)=C1C.
What is the InChIKey of 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one?
The InChIKey is IULXMUPBSXICCX-XMHGGMMESA-N. The full InChI is InChI=1S/C21H20O2S/c1-15-18(20(22)21(15,2)23-3)14-19(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-14H,1-3H3/b19-14+.
What are the key properties of 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one?
4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one has a molecular weight of 336.46 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one is sourced from PubChem (CID 10592985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).