4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid

C9H7BrO2S — CID 170465650

IUPAC4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(C#CCCBr)cs1
InChIInChI=1S/C9H7BrO2S/c10-4-2-1-3-7-5-8(9(11)12)13-6-7/h5-6H,2,4H2,(H,11,12)
InChIKeyUYVSLDKSTRSQPP-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.58
Rot. Bonds2

About 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid

4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 170465650) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID170465650
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(C#CCCBr)cs1
InChIInChI=1S/C9H7BrO2S/c10-4-2-1-3-7-5-8(9(11)12)13-6-7/h5-6H,2,4H2,(H,11,12)
InChIKeyUYVSLDKSTRSQPP-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid (CID 170465650) is 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid is O=C(O)c1cc(C#CCCBr)cs1.
What is the InChIKey of 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is UYVSLDKSTRSQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-4-2-1-3-7-5-8(9(11)12)13-6-7/h5-6H,2,4H2,(H,11,12).
What are the key properties of 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid?
4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 259.12 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 170465650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).