2-[2-(4-bromophenyl)ethynyl]thiophene

C12H7BrS — CID 691687

IUPAC2-[2-(4-bromophenyl)ethynyl]thiophene
SMILESBrc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C12H7BrS/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9H
InChIKeyBBXUENSTFJPRLY-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.91
Rot. Bonds

About 2-[2-(4-bromophenyl)ethynyl]thiophene

2-[2-(4-bromophenyl)ethynyl]thiophene (PubChem CID 691687) has the molecular formula C12H7BrS and a molecular weight of 263.16 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethynyl]thiophene
PubChem CID691687
Molecular FormulaC12H7BrS
Molecular Weight263.16 g/mol
Exact Mass261.95
IUPAC Name2-[2-(4-bromophenyl)ethynyl]thiophene
SMILESBrc1ccc(C#Cc2cccs2)cc1
InChIInChI=1S/C12H7BrS/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9H
InChIKeyBBXUENSTFJPRLY-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethynyl]thiophene
CID 46218240
2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene
CID 141140890
bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
CID 141228523
2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene
CID 3808770
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea
CID 15181442
2-prop-1-ynyl-5-(2-thiophen-2-ylethynyl)thiophene
CID 642329
2,5-bis(2-thiophen-2-ylethynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59270675
2-[2-(3-propylphenyl)ethynyl]thiophene
CID 68818674
2-propyl-5-(2-thiophen-2-ylethynyl)benzene-1,3-diol
CID 151992408
2-[2-(2-phenylphenyl)ethynyl]thiophene
CID 11357429
CID 164681430
CID 164681430

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethynyl]thiophene?
The IUPAC name of 2-[2-(4-bromophenyl)ethynyl]thiophene (CID 691687) is 2-[2-(4-bromophenyl)ethynyl]thiophene.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethynyl]thiophene?
The canonical SMILES for 2-[2-(4-bromophenyl)ethynyl]thiophene is Brc1ccc(C#Cc2cccs2)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethynyl]thiophene?
The InChIKey is BBXUENSTFJPRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrS/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9H.
What are the key properties of 2-[2-(4-bromophenyl)ethynyl]thiophene?
2-[2-(4-bromophenyl)ethynyl]thiophene has a molecular weight of 263.16 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethynyl]thiophene is sourced from PubChem (CID 691687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).