4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde

C13H11BrO2S — CID 726877

IUPAC4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1COc1ccccc1Br
InChIInChI=1S/C13H11BrO2S/c1-9-10(6-11(7-15)17-9)8-16-13-5-3-2-4-12(13)14/h2-7H,8H2,1H3
InChIKeyMGYUZEHGUJOHTD-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.21
Rot. Bonds4

About 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde

4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde (PubChem CID 726877) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde
PubChem CID726877
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1COc1ccccc1Br
InChIInChI=1S/C13H11BrO2S/c1-9-10(6-11(7-15)17-9)8-16-13-5-3-2-4-12(13)14/h2-7H,8H2,1H3
InChIKeyMGYUZEHGUJOHTD-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde (CID 726877) is 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde is Cc1sc(C=O)cc1COc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is MGYUZEHGUJOHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-9-10(6-11(7-15)17-9)8-16-13-5-3-2-4-12(13)14/h2-7H,8H2,1H3.
What are the key properties of 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde?
4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 311.20 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 726877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).