1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene

C15H11BrS — CID 151066515

IUPAC1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
SMILESCSc1ccccc1C#Cc1ccc(Br)cc1
InChIInChI=1S/C15H11BrS/c1-17-15-5-3-2-4-13(15)9-6-12-7-10-14(16)11-8-12/h2-5,7-8,10-11H,1H3
InChIKeyMHFXTWSAZUGVIZ-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.57
Rot. Bonds1

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

1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene (PubChem CID 151066515) has the molecular formula C15H11BrS and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
PubChem CID151066515
Molecular FormulaC15H11BrS
Molecular Weight303.22 g/mol
Exact Mass301.98
IUPAC Name1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
SMILESCSc1ccccc1C#Cc1ccc(Br)cc1
InChIInChI=1S/C15H11BrS/c1-17-15-5-3-2-4-13(15)9-6-12-7-10-14(16)11-8-12/h2-5,7-8,10-11H,1H3
InChIKeyMHFXTWSAZUGVIZ-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
The IUPAC name of 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene (CID 151066515) is 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene is CSc1ccccc1C#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
The InChIKey is MHFXTWSAZUGVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrS/c1-17-15-5-3-2-4-13(15)9-6-12-7-10-14(16)11-8-12/h2-5,7-8,10-11H,1H3.
What are the key properties of 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene has a molecular weight of 303.22 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene is sourced from PubChem (CID 151066515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).