2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid

C9H9BrO2S — CID 170497031

IUPAC2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1C=CCCBr
InChIInChI=1S/C9H9BrO2S/c10-5-2-1-3-8-7(9(11)12)4-6-13-8/h1,3-4,6H,2,5H2,(H,11,12)
InChIKeyZGVNIQQMVOKJDL-UHFFFAOYSA-N
MW261.14 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid

2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid (PubChem CID 170497031) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid
PubChem CID170497031
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1C=CCCBr
InChIInChI=1S/C9H9BrO2S/c10-5-2-1-3-8-7(9(11)12)4-6-13-8/h1,3-4,6H,2,5H2,(H,11,12)
InChIKeyZGVNIQQMVOKJDL-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)prop-1-enyl]thiophene-3-carboxylic acid
CID 169473179
2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
CID 170797469
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
CID 170497968
3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid
CID 170497521
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766
2-(tert-butyliminomethyl)thiophene-3-carboxylic acid
CID 70336198
5-(4-bromobut-1-enyl)furan-2-carboxylic acid
CID 170497075
1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
CID 170497744
2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
CID 170497308
2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170498007
1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
CID 170497739
3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid
CID 170486538

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid (CID 170497031) is 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid is O=C(O)c1ccsc1C=CCCBr.
What is the InChIKey of 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid?
The InChIKey is ZGVNIQQMVOKJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-5-2-1-3-8-7(9(11)12)4-6-13-8/h1,3-4,6H,2,5H2,(H,11,12).
What are the key properties of 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid?
2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid has a molecular weight of 261.14 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 170497031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).