1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

C17H18O2S — CID 70682594

IUPAC1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1
InChIInChI=1S/C17H18O2S/c1-18-15-10-14(11-16(12-15)19-2)5-4-13-6-8-17(20-3)9-7-13/h4-12H,1-3H3/b5-4+
InChIKeyJTIBLQQIMZLSDG-SNAWJCMRSA-N
MW286.40 g/mol
LogP4.60
Rot. Bonds5

About 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (PubChem CID 70682594) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
PubChem CID70682594
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1
InChIInChI=1S/C17H18O2S/c1-18-15-10-14(11-16(12-15)19-2)5-4-13-6-8-17(20-3)9-7-13/h4-12H,1-3H3/b5-4+
InChIKeyJTIBLQQIMZLSDG-SNAWJCMRSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (CID 70682594) is 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The InChIKey is JTIBLQQIMZLSDG-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H18O2S/c1-18-15-10-14(11-16(12-15)19-2)5-4-13-6-8-17(20-3)9-7-13/h4-12H,1-3H3/b5-4+.
What are the key properties of 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene has a molecular weight of 286.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 70682594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).