1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene

C16H15BrS — CID 102400410

IUPAC1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene
SMILESBrCCSc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H15BrS/c17-12-13-18-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11H,12-13H2/b7-6+
InChIKeyWNXRHZYOAJSWTR-VOTSOKGWSA-N
MW319.27 g/mol
LogP5.34
Rot. Bonds5

About 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene

1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene (PubChem CID 102400410) has the molecular formula C16H15BrS and a molecular weight of 319.27 g/mol. Its IUPAC name is 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene
PubChem CID102400410
Molecular FormulaC16H15BrS
Molecular Weight319.27 g/mol
Exact Mass318.01
IUPAC Name1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene
SMILESBrCCSc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H15BrS/c17-12-13-18-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11H,12-13H2/b7-6+
InChIKeyWNXRHZYOAJSWTR-VOTSOKGWSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene (CID 102400410) is 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene is BrCCSc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene?
The InChIKey is WNXRHZYOAJSWTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H15BrS/c17-12-13-18-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11H,12-13H2/b7-6+.
What are the key properties of 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene?
1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene has a molecular weight of 319.27 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 102400410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).