3-methylsulfanylpropanal

C4H8OS — CID 18635

IUPAC3-methylsulfanylpropanal
SMILESCSCCC=O
InChIInChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChIKeyCLUWOWRTHNNBBU-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.94
Rot. Bonds3

About 3-methylsulfanylpropanal

3-methylsulfanylpropanal (PubChem CID 18635) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 3-methylsulfanylpropanal.

Molecular Properties

Compound Name3-methylsulfanylpropanal
PubChem CID18635
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name3-methylsulfanylpropanal
SMILESCSCCC=O
InChIInChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChIKeyCLUWOWRTHNNBBU-UHFFFAOYSA-N
XLogP0.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropanal?
The IUPAC name of 3-methylsulfanylpropanal (CID 18635) is 3-methylsulfanylpropanal.
What is the SMILES notation for 3-methylsulfanylpropanal?
The canonical SMILES for 3-methylsulfanylpropanal is CSCCC=O.
What is the InChIKey of 3-methylsulfanylpropanal?
The InChIKey is CLUWOWRTHNNBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3.
What are the key properties of 3-methylsulfanylpropanal?
3-methylsulfanylpropanal has a molecular weight of 104.17 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropanal is sourced from PubChem (CID 18635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).