5-bromo-4-dodecylthiophene-2-carboxylic acid

C17H27BrO2S — CID 139254642

IUPAC5-bromo-4-dodecylthiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCc1cc(C(=O)O)sc1Br
InChIInChI=1S/C17H27BrO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17(19)20)21-16(14)18/h13H,2-12H2,1H3,(H,19,20)
InChIKeyZKZYENFDWQARDH-UHFFFAOYSA-N
MW375.37 g/mol
LogP6.67
Rot. Bonds12

About 5-bromo-4-dodecylthiophene-2-carboxylic acid

5-bromo-4-dodecylthiophene-2-carboxylic acid (PubChem CID 139254642) has the molecular formula C17H27BrO2S and a molecular weight of 375.37 g/mol. Its IUPAC name is 5-bromo-4-dodecylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-dodecylthiophene-2-carboxylic acid
PubChem CID139254642
Molecular FormulaC17H27BrO2S
Molecular Weight375.37 g/mol
Exact Mass374.09
IUPAC Name5-bromo-4-dodecylthiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCc1cc(C(=O)O)sc1Br
InChIInChI=1S/C17H27BrO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17(19)20)21-16(14)18/h13H,2-12H2,1H3,(H,19,20)
InChIKeyZKZYENFDWQARDH-UHFFFAOYSA-N
XLogP6.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.37
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-dodecylthiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-dodecylthiophene-2-carboxylic acid (CID 139254642) is 5-bromo-4-dodecylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-dodecylthiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-dodecylthiophene-2-carboxylic acid is CCCCCCCCCCCCc1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-dodecylthiophene-2-carboxylic acid?
The InChIKey is ZKZYENFDWQARDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17(19)20)21-16(14)18/h13H,2-12H2,1H3,(H,19,20).
What are the key properties of 5-bromo-4-dodecylthiophene-2-carboxylic acid?
5-bromo-4-dodecylthiophene-2-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-dodecylthiophene-2-carboxylic acid is sourced from PubChem (CID 139254642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).