3-(2-methoxyethylsulfanyl)propanal

C6H12O2S — CID 63039127

IUPAC3-(2-methoxyethylsulfanyl)propanal
SMILESCOCCSCCC=O
InChIInChI=1S/C6H12O2S/c1-8-4-6-9-5-2-3-7/h3H,2,4-6H2,1H3
InChIKeyWTDKWSWFPUIGCY-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.95
Rot. Bonds6

About 3-(2-methoxyethylsulfanyl)propanal

3-(2-methoxyethylsulfanyl)propanal (PubChem CID 63039127) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)propanal.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)propanal
PubChem CID63039127
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name3-(2-methoxyethylsulfanyl)propanal
SMILESCOCCSCCC=O
InChIInChI=1S/C6H12O2S/c1-8-4-6-9-5-2-3-7/h3H,2,4-6H2,1H3
InChIKeyWTDKWSWFPUIGCY-UHFFFAOYSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylsulfanyl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methional
CID 18635
3-(Methylthio)butanal
CID 61845
4-(Methylthio)butanal
CID 62000
Butanal, 3-(ethylthio)-
CID 160141
3-Dimethylsulfoniopropionaldehyde
CID 19824238
3-(Ethylsulfanyl)propanal
CID 229467
S-(3-oxopropyl) 3-sulfanylpropanethioate
CID 5289079
Acetaldehyde, (butylthio)-
CID 11083925
2-(Propylthio)ethanal
CID 12356805
3-(Butylthio)propionaldehyde
CID 88030
2-Methylmercapto-propionaldehyde
CID 529863
2-Ethylsulfanyl-2-methylpropanal
CID 10034673

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)propanal?
The IUPAC name of 3-(2-methoxyethylsulfanyl)propanal (CID 63039127) is 3-(2-methoxyethylsulfanyl)propanal.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)propanal?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)propanal is COCCSCCC=O.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)propanal?
The InChIKey is WTDKWSWFPUIGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-8-4-6-9-5-2-3-7/h3H,2,4-6H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)propanal?
3-(2-methoxyethylsulfanyl)propanal has a molecular weight of 148.23 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)propanal is sourced from PubChem (CID 63039127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).