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

C9H11BrO3S — CID 171859577

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde
SMILESCc1cc(C=O)sc1C(O)C(O)CBr
InChIInChI=1S/C9H11BrO3S/c1-5-2-6(4-11)14-9(5)8(13)7(12)3-10/h2,4,7-8,12-13H,3H2,1H3
InChIKeyLZDQBWUICLTQNJ-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.66
Rot. Bonds4

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

5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde (PubChem CID 171859577) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde
PubChem CID171859577
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde
SMILESCc1cc(C=O)sc1C(O)C(O)CBr
InChIInChI=1S/C9H11BrO3S/c1-5-2-6(4-11)14-9(5)8(13)7(12)3-10/h2,4,7-8,12-13H,3H2,1H3
InChIKeyLZDQBWUICLTQNJ-UHFFFAOYSA-N
XLogP1.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde (CID 171859577) is 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde is Cc1cc(C=O)sc1C(O)C(O)CBr.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde?
The InChIKey is LZDQBWUICLTQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-5-2-6(4-11)14-9(5)8(13)7(12)3-10/h2,4,7-8,12-13H,3H2,1H3.
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde?
5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde has a molecular weight of 279.16 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 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-carbaldehyde is sourced from PubChem (CID 171859577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).