4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde

C16H18O2S — CID 19621693

IUPAC4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde
SMILESCCc1sc(C=O)cc1COc1ccc(C)c(C)c1
InChIInChI=1S/C16H18O2S/c1-4-16-13(8-15(9-17)19-16)10-18-14-6-5-11(2)12(3)7-14/h5-9H,4,10H2,1-3H3
InChIKeyIXSZGRJZWNTGKE-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.32
Rot. Bonds5

About 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde

4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde (PubChem CID 19621693) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde
PubChem CID19621693
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde
SMILESCCc1sc(C=O)cc1COc1ccc(C)c(C)c1
InChIInChI=1S/C16H18O2S/c1-4-16-13(8-15(9-17)19-16)10-18-14-6-5-11(2)12(3)7-14/h5-9H,4,10H2,1-3H3
InChIKeyIXSZGRJZWNTGKE-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.32
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

4-[(3,5-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde
CID 19621684
5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde
CID 19621706
2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde
CID 99976309
N-[[2-[(3,4-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62452521
2-chloro-3-[(3,4-dimethylphenoxy)methyl]pyridine
CID 62471198
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
5-(2,2-dimethylpropyl)-4-ethylthiophene-2-carbaldehyde
CID 96614199
1,2-dimethyl-4-propoxybenzene
CID 23549082
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline
CID 12526906
5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
CID 114380730
2,4-dichloro-5-[(3,4-dimethylphenoxy)methyl]pyridine
CID 116519336

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde?
The IUPAC name of 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde (CID 19621693) is 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde is CCc1sc(C=O)cc1COc1ccc(C)c(C)c1.
What is the InChIKey of 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde?
The InChIKey is IXSZGRJZWNTGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-4-16-13(8-15(9-17)19-16)10-18-14-6-5-11(2)12(3)7-14/h5-9H,4,10H2,1-3H3.
What are the key properties of 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde?
4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde has a molecular weight of 274.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde is sourced from PubChem (CID 19621693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).