3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde

C13H18O3S — CID 115650903

IUPAC3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCSC
InChIInChI=1S/C13H18O3S/c1-3-15-13-9-11(10-14)5-6-12(13)16-7-4-8-17-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyFTMUFUJMUNYPHE-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.03
Rot. Bonds8

About 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde

3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde (PubChem CID 115650903) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
PubChem CID115650903
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCSC
InChIInChI=1S/C13H18O3S/c1-3-15-13-9-11(10-14)5-6-12(13)16-7-4-8-17-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyFTMUFUJMUNYPHE-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
CID 2219732
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
3-ethoxy-4-(4-methylhex-3-enoxy)benzaldehyde
CID 168878563
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzaldehyde
CID 22681141
3-ethoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 22343686
3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009969
4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010145

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde?
The IUPAC name of 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde (CID 115650903) is 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde?
The canonical SMILES for 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde is CCOc1cc(C=O)ccc1OCCCSC.
What is the InChIKey of 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde?
The InChIKey is FTMUFUJMUNYPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-15-13-9-11(10-14)5-6-12(13)16-7-4-8-17-2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde?
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde has a molecular weight of 254.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde is sourced from PubChem (CID 115650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).