4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

C21H28O2S2 — CID 134873355

IUPAC4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=C(CC2=CC(C)(CSC)C(=O)C(C)=C2)C=C(C)C1=O
InChIInChI=1S/C21H28O2S2/c1-14-7-16(10-20(3,12-24-5)18(14)22)9-17-8-15(2)19(23)21(4,11-17)13-25-6/h7-8,10-11H,9,12-13H2,1-6H3
InChIKeyZJDRPYNQDGRXRX-UHFFFAOYSA-N
MW376.59 g/mol
LogP5.03
Rot. Bonds6

About 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 134873355) has the molecular formula C21H28O2S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID134873355
Molecular FormulaC21H28O2S2
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=C(CC2=CC(C)(CSC)C(=O)C(C)=C2)C=C(C)C1=O
InChIInChI=1S/C21H28O2S2/c1-14-7-16(10-20(3,12-24-5)18(14)22)9-17-8-15(2)19(23)21(4,11-17)13-25-6/h7-8,10-11H,9,12-13H2,1-6H3
InChIKeyZJDRPYNQDGRXRX-UHFFFAOYSA-N
XLogP5.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 134873355) is 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CSCC1(C)C=C(CC2=CC(C)(CSC)C(=O)C(C)=C2)C=C(C)C1=O.
What is the InChIKey of 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is ZJDRPYNQDGRXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S2/c1-14-7-16(10-20(3,12-24-5)18(14)22)9-17-8-15(2)19(23)21(4,11-17)13-25-6/h7-8,10-11H,9,12-13H2,1-6H3.
What are the key properties of 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 376.59 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 134873355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).