4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid

C8H7BrO2S — CID 169475075

IUPAC4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1cscc1C=CCBr
InChIInChI=1S/C8H7BrO2S/c9-3-1-2-6-4-12-5-7(6)8(10)11/h1-2,4-5H,3H2,(H,10,11)
InChIKeyFNEUUIZSUZWYSO-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.85
Rot. Bonds3

About 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid

4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid (PubChem CID 169475075) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid
PubChem CID169475075
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1cscc1C=CCBr
InChIInChI=1S/C8H7BrO2S/c9-3-1-2-6-4-12-5-7(6)8(10)11/h1-2,4-5H,3H2,(H,10,11)
InChIKeyFNEUUIZSUZWYSO-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.85
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

4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid
CID 170500463
3-(3-bromoprop-1-enyl)-4-methylthiophene
CID 169474929
2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
CID 169476312
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
CID 169476518
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060
4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid
CID 170801030
4-(2-methoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 14326173
4-(2-hydroxyethyl)thiophene-3-carboxylic acid
CID 119086084
3-(4-bromothiophen-3-yl)prop-2-enoic acid
CID 79602888
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474117

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid (CID 169475075) is 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid is O=C(O)c1cscc1C=CCBr.
What is the InChIKey of 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid?
The InChIKey is FNEUUIZSUZWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c9-3-1-2-6-4-12-5-7(6)8(10)11/h1-2,4-5H,3H2,(H,10,11).
What are the key properties of 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid?
4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid has a molecular weight of 247.11 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-enyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 169475075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).