3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde

C16H12O2S — CID 141399703

IUPAC3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde
SMILESCc1ccc(Oc2c(C=O)sc3ccccc23)cc1
InChIInChI=1S/C16H12O2S/c1-11-6-8-12(9-7-11)18-16-13-4-2-3-5-14(13)19-15(16)10-17/h2-10H,1H3
InChIKeyJLEXAAMCMUBBQT-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.81
Rot. Bonds3

About 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde

3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde (PubChem CID 141399703) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde
PubChem CID141399703
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde
SMILESCc1ccc(Oc2c(C=O)sc3ccccc23)cc1
InChIInChI=1S/C16H12O2S/c1-11-6-8-12(9-7-11)18-16-13-4-2-3-5-14(13)19-15(16)10-17/h2-10H,1H3
InChIKeyJLEXAAMCMUBBQT-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde
CID 138574709
2-formylbenzo[b]thiophene-3-selenol
CID 12506015
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
3-[(2-formyl-1-benzothiophen-3-yl)-dimethylsilyl]-1-benzothiophene-2-carbaldehyde
CID 102393562
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
1-methyl-2-(4-methylphenoxy)indole-3-carbaldehyde
CID 2763797
3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131078285
3,4-difluoro-2-(4-methylphenoxy)benzaldehyde
CID 86652967
1,5-bis(4-methylphenoxy)naphthalene;methane
CID 159940982

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde (CID 141399703) is 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde is Cc1ccc(Oc2c(C=O)sc3ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde?
The InChIKey is JLEXAAMCMUBBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-11-6-8-12(9-7-11)18-16-13-4-2-3-5-14(13)19-15(16)10-17/h2-10H,1H3.
What are the key properties of 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde?
3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde has a molecular weight of 268.34 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 141399703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).