1-bromo-4-(2-ethylsulfanylethynyl)benzene

C10H9BrS — CID 71614363

IUPAC1-bromo-4-(2-ethylsulfanylethynyl)benzene
SMILESCCSC#Cc1ccc(Br)cc1
InChIInChI=1S/C10H9BrS/c1-2-12-8-7-9-3-5-10(11)6-4-9/h3-6H,2H2,1H3
InChIKeyWOBUAIJIMFLLCE-UHFFFAOYSA-N
MW241.15 g/mol
LogP3.51
Rot. Bonds1

About 1-bromo-4-(2-ethylsulfanylethynyl)benzene

1-bromo-4-(2-ethylsulfanylethynyl)benzene (PubChem CID 71614363) has the molecular formula C10H9BrS and a molecular weight of 241.15 g/mol. Its IUPAC name is 1-bromo-4-(2-ethylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-ethylsulfanylethynyl)benzene
PubChem CID71614363
Molecular FormulaC10H9BrS
Molecular Weight241.15 g/mol
Exact Mass239.96
IUPAC Name1-bromo-4-(2-ethylsulfanylethynyl)benzene
SMILESCCSC#Cc1ccc(Br)cc1
InChIInChI=1S/C10H9BrS/c1-2-12-8-7-9-3-5-10(11)6-4-9/h3-6H,2H2,1H3
InChIKeyWOBUAIJIMFLLCE-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 53.51
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-ethylsulfanylethynyl)benzene?
The IUPAC name of 1-bromo-4-(2-ethylsulfanylethynyl)benzene (CID 71614363) is 1-bromo-4-(2-ethylsulfanylethynyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-ethylsulfanylethynyl)benzene?
The canonical SMILES for 1-bromo-4-(2-ethylsulfanylethynyl)benzene is CCSC#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-ethylsulfanylethynyl)benzene?
The InChIKey is WOBUAIJIMFLLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS/c1-2-12-8-7-9-3-5-10(11)6-4-9/h3-6H,2H2,1H3.
What are the key properties of 1-bromo-4-(2-ethylsulfanylethynyl)benzene?
1-bromo-4-(2-ethylsulfanylethynyl)benzene has a molecular weight of 241.15 g/mol, XLogP of 3.51, 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-ethylsulfanylethynyl)benzene is sourced from PubChem (CID 71614363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).