1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

C15H13IS — CID 89046674

IUPAC1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCSc1ccc(/C=C/c2cccc(I)c2)cc1
InChIInChI=1S/C15H13IS/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h2-11H,1H3/b6-5+
InChIKeyXZGWGDINWNTEIS-AATRIKPKSA-N
MW352.24 g/mol
LogP5.18
Rot. Bonds3

About 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (PubChem CID 89046674) has the molecular formula C15H13IS and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
PubChem CID89046674
Molecular FormulaC15H13IS
Molecular Weight352.24 g/mol
Exact Mass351.98
IUPAC Name1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCSc1ccc(/C=C/c2cccc(I)c2)cc1
InChIInChI=1S/C15H13IS/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h2-11H,1H3/b6-5+
InChIKeyXZGWGDINWNTEIS-AATRIKPKSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (CID 89046674) is 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is CSc1ccc(/C=C/c2cccc(I)c2)cc1.
What is the InChIKey of 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The InChIKey is XZGWGDINWNTEIS-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13IS/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h2-11H,1H3/b6-5+.
What are the key properties of 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene has a molecular weight of 352.24 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 89046674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).