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

C15H13BrS — CID 68853205

IUPAC1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCSc1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrS/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,1H3/b3-2+
InChIKeyPUBXYIZUPTWYGB-NSCUHMNNSA-N
MW305.24 g/mol
LogP5.34
Rot. Bonds3

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

1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (PubChem CID 68853205) has the molecular formula C15H13BrS and a molecular weight of 305.24 g/mol. Its IUPAC name is 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
PubChem CID68853205
Molecular FormulaC15H13BrS
Molecular Weight305.24 g/mol
Exact Mass303.99
IUPAC Name1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCSc1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrS/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,1H3/b3-2+
InChIKeyPUBXYIZUPTWYGB-NSCUHMNNSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.24
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (CID 68853205) is 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is CSc1ccc(/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The InChIKey is PUBXYIZUPTWYGB-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H13BrS/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,1H3/b3-2+.
What are the key properties of 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene has a molecular weight of 305.24 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 68853205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).