2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde

C6H5BrO3S — CID 87921162

IUPAC2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde
SMILESO=CC(O)(O)c1ccc(Br)s1
InChIInChI=1S/C6H5BrO3S/c7-5-2-1-4(11-5)6(9,10)3-8/h1-3,9-10H
InChIKeyDTFLPFJHFOXREQ-UHFFFAOYSA-N
MW237.07 g/mol
LogP0.85
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde

2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde (PubChem CID 87921162) has the molecular formula C6H5BrO3S and a molecular weight of 237.07 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde
PubChem CID87921162
Molecular FormulaC6H5BrO3S
Molecular Weight237.07 g/mol
Exact Mass235.91
IUPAC Name2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde
SMILESO=CC(O)(O)c1ccc(Br)s1
InChIInChI=1S/C6H5BrO3S/c7-5-2-1-4(11-5)6(9,10)3-8/h1-3,9-10H
InChIKeyDTFLPFJHFOXREQ-UHFFFAOYSA-N
XLogP0.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.07
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde?
The IUPAC name of 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde (CID 87921162) is 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde is O=CC(O)(O)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde?
The InChIKey is DTFLPFJHFOXREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO3S/c7-5-2-1-4(11-5)6(9,10)3-8/h1-3,9-10H.
What are the key properties of 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde?
2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde has a molecular weight of 237.07 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-2,2-dihydroxyacetaldehyde is sourced from PubChem (CID 87921162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).