3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde

C13H12O2S — CID 172650113

IUPAC3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde
SMILESCOc1cc(C=O)cc(-c2cc(C)cs2)c1
InChIInChI=1S/C13H12O2S/c1-9-3-13(16-8-9)11-4-10(7-14)5-12(6-11)15-2/h3-8H,1-2H3
InChIKeySAXZWWUJCGQTGN-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.54
Rot. Bonds3

About 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde

3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde (PubChem CID 172650113) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde
PubChem CID172650113
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde
SMILESCOc1cc(C=O)cc(-c2cc(C)cs2)c1
InChIInChI=1S/C13H12O2S/c1-9-3-13(16-8-9)11-4-10(7-14)5-12(6-11)15-2/h3-8H,1-2H3
InChIKeySAXZWWUJCGQTGN-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.54
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-methyl-5-(4-methylthiophen-2-yl)benzaldehyde
CID 172650104
[3-methoxy-5-(4-methylthiophen-2-yl)phenyl]methanol
CID 172650114
4-methoxy-2-(4-methylthiophen-2-yl)benzaldehyde
CID 172650181
2-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde
CID 172650125
3-methoxy-5-(6-methylpyridazin-3-yl)benzaldehyde
CID 122476127
4-fluoro-3-(4-methylthiophen-2-yl)benzaldehyde
CID 172650140
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
3-(3,5-dimethoxyphenoxy)benzaldehyde
CID 63944242
3-formyl-5-methoxybenzenesulfonic acid
CID 89014813
5-(4-propan-2-yloxyphenyl)thiophene-3-carbaldehyde
CID 172649491
4-methoxythiophene-2-carbaldehyde
CID 18313550
4-(3,5-dimethoxyphenoxy)-3-methylbenzaldehyde
CID 62122305

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde?
The IUPAC name of 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde (CID 172650113) is 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde.
What is the SMILES notation for 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde?
The canonical SMILES for 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde is COc1cc(C=O)cc(-c2cc(C)cs2)c1.
What is the InChIKey of 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde?
The InChIKey is SAXZWWUJCGQTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-3-13(16-8-9)11-4-10(7-14)5-12(6-11)15-2/h3-8H,1-2H3.
What are the key properties of 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde?
3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde has a molecular weight of 232.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde is sourced from PubChem (CID 172650113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).