3-bromo-5-methylthiophene-2-carbaldehyde

C6H5BrOS — CID 818885

IUPAC3-bromo-5-methylthiophene-2-carbaldehyde
SMILESCc1cc(Br)c(C=O)s1
InChIInChI=1S/C6H5BrOS/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3
InChIKeyZKIPMYBKNJQSKR-UHFFFAOYSA-N
MW205.08 g/mol
LogP2.63
Rot. Bonds1

About 3-bromo-5-methylthiophene-2-carbaldehyde

3-bromo-5-methylthiophene-2-carbaldehyde (PubChem CID 818885) has the molecular formula C6H5BrOS and a molecular weight of 205.08 g/mol. Its IUPAC name is 3-bromo-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-methylthiophene-2-carbaldehyde
PubChem CID818885
Molecular FormulaC6H5BrOS
Molecular Weight205.08 g/mol
Exact Mass203.92
IUPAC Name3-bromo-5-methylthiophene-2-carbaldehyde
SMILESCc1cc(Br)c(C=O)s1
InChIInChI=1S/C6H5BrOS/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3
InChIKeyZKIPMYBKNJQSKR-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 3-bromo-5-methylthiophene-2-carbaldehyde (CID 818885) is 3-bromo-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 3-bromo-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 3-bromo-5-methylthiophene-2-carbaldehyde is Cc1cc(Br)c(C=O)s1.
What is the InChIKey of 3-bromo-5-methylthiophene-2-carbaldehyde?
The InChIKey is ZKIPMYBKNJQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrOS/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3.
What are the key properties of 3-bromo-5-methylthiophene-2-carbaldehyde?
3-bromo-5-methylthiophene-2-carbaldehyde has a molecular weight of 205.08 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 818885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).