5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid

C9H11BrO4S — CID 171859835

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1C(O)C(O)CBr
InChIInChI=1S/C9H11BrO4S/c1-4-2-6(9(13)14)15-8(4)7(12)5(11)3-10/h2,5,7,11-12H,3H2,1H3,(H,13,14)
InChIKeyVGZBQQRDQHAGCQ-UHFFFAOYSA-N
MW295.15 g/mol
LogP1.54
Rot. Bonds4

About 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid

5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 171859835) has the molecular formula C9H11BrO4S and a molecular weight of 295.15 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
PubChem CID171859835
Molecular FormulaC9H11BrO4S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1C(O)C(O)CBr
InChIInChI=1S/C9H11BrO4S/c1-4-2-6(9(13)14)15-8(4)7(12)5(11)3-10/h2,5,7,11-12H,3H2,1H3,(H,13,14)
InChIKeyVGZBQQRDQHAGCQ-UHFFFAOYSA-N
XLogP1.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid
CID 171895444
5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
CID 170829911
5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde
CID 171859577
4-methyl-5-(2-methylpropyl)thiophene-2-carboxylic acid
CID 79989991
4-bromo-5-propan-2-ylthiophene-2-carboxylic acid
CID 83671396
5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxylic acid
CID 167589533
4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid
CID 97034609
3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
CID 171859812
2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
CID 171860563
2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid
CID 171891767
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid (CID 171859835) is 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1C(O)C(O)CBr.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is VGZBQQRDQHAGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4S/c1-4-2-6(9(13)14)15-8(4)7(12)5(11)3-10/h2,5,7,11-12H,3H2,1H3,(H,13,14).
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid?
5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 295.15 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 171859835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).