3-(trideuteriomethylsulfanyl)propanal

C4H8OS — CID 45039908

IUPAC3-(trideuteriomethylsulfanyl)propanal
SMILES[2H]C([2H])([2H])SCCC=O
InChIInChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3/i1D3
InChIKeyCLUWOWRTHNNBBU-FIBGUPNXSA-N
MW107.19 g/mol
LogP0.94
Rot. Bonds4

About 3-(trideuteriomethylsulfanyl)propanal

3-(trideuteriomethylsulfanyl)propanal (PubChem CID 45039908) has the molecular formula C4H8OS and a molecular weight of 107.19 g/mol. Its IUPAC name is 3-(trideuteriomethylsulfanyl)propanal.

Molecular Properties

Compound Name3-(trideuteriomethylsulfanyl)propanal
PubChem CID45039908
Molecular FormulaC4H8OS
Molecular Weight107.19 g/mol
Exact Mass107.05
IUPAC Name3-(trideuteriomethylsulfanyl)propanal
SMILES[2H]C([2H])([2H])SCCC=O
InChIInChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3/i1D3
InChIKeyCLUWOWRTHNNBBU-FIBGUPNXSA-N
XLogP0.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Methional
CID 18635
3-(Methylthio)butanal
CID 61845
4-(Methylthio)butanal
CID 62000
Butanal, 3-(ethylthio)-
CID 160141
Propanal, 2-methyl-2-(methylthio)-
CID 85250
3-Dimethylsulfoniopropionaldehyde
CID 19824238
3-(Ethylsulfanyl)propanal
CID 229467
2-Methyl-3-(methylthio)propionaldehyde
CID 92636
Acetaldehyde, (butylthio)-
CID 11083925
2-(Propylthio)ethanal
CID 12356805
2,2-Dimethyl-3-(methylsulfanyl)propanal
CID 12872106
5-(Methylsulfanyl)pentanal
CID 14958835

Frequently Asked Questions

What is the IUPAC name of 3-(trideuteriomethylsulfanyl)propanal?
The IUPAC name of 3-(trideuteriomethylsulfanyl)propanal (CID 45039908) is 3-(trideuteriomethylsulfanyl)propanal.
What is the SMILES notation for 3-(trideuteriomethylsulfanyl)propanal?
The canonical SMILES for 3-(trideuteriomethylsulfanyl)propanal is [2H]C([2H])([2H])SCCC=O.
What is the InChIKey of 3-(trideuteriomethylsulfanyl)propanal?
The InChIKey is CLUWOWRTHNNBBU-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3/i1D3.
What are the key properties of 3-(trideuteriomethylsulfanyl)propanal?
3-(trideuteriomethylsulfanyl)propanal has a molecular weight of 107.19 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trideuteriomethylsulfanyl)propanal is sourced from PubChem (CID 45039908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).