1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

C18H20O3S — CID 66553585

IUPAC1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1ccc(SC)cc1
InChIInChI=1S/C18H20O3S/c1-19-16-12-18(21-3)17(20-2)11-14(16)8-5-13-6-9-15(22-4)10-7-13/h5-12H,1-4H3/b8-5+
InChIKeyDORXQBONJLBEDF-VMPITWQZSA-N
MW316.42 g/mol
LogP4.60
Rot. Bonds6

About 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (PubChem CID 66553585) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
PubChem CID66553585
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1ccc(SC)cc1
InChIInChI=1S/C18H20O3S/c1-19-16-12-18(21-3)17(20-2)11-14(16)8-5-13-6-9-15(22-4)10-7-13/h5-12H,1-4H3/b8-5+
InChIKeyDORXQBONJLBEDF-VMPITWQZSA-N
XLogP4.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (CID 66553585) is 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is COc1cc(OC)c(OC)cc1/C=C/c1ccc(SC)cc1.
What is the InChIKey of 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The InChIKey is DORXQBONJLBEDF-VMPITWQZSA-N. The full InChI is InChI=1S/C18H20O3S/c1-19-16-12-18(21-3)17(20-2)11-14(16)8-5-13-6-9-15(22-4)10-7-13/h5-12H,1-4H3/b8-5+.
What are the key properties of 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene has a molecular weight of 316.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 66553585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).