4-methylsulfanyl-2-oxobutanal

C5H8O2S — CID 24821832

IUPAC4-methylsulfanyl-2-oxobutanal
SMILESCSCCC(=O)C=O
InChIInChI=1S/C5H8O2S/c1-8-3-2-5(7)4-6/h4H,2-3H2,1H3
InChIKeyJVIJKNZCTFNWAN-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.51
Rot. Bonds4

About 4-methylsulfanyl-2-oxobutanal

4-methylsulfanyl-2-oxobutanal (PubChem CID 24821832) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 4-methylsulfanyl-2-oxobutanal.

Molecular Properties

Compound Name4-methylsulfanyl-2-oxobutanal
PubChem CID24821832
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name4-methylsulfanyl-2-oxobutanal
SMILESCSCCC(=O)C=O
InChIInChI=1S/C5H8O2S/c1-8-3-2-5(7)4-6/h4H,2-3H2,1H3
InChIKeyJVIJKNZCTFNWAN-UHFFFAOYSA-N
XLogP0.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-oxobutanal?
The IUPAC name of 4-methylsulfanyl-2-oxobutanal (CID 24821832) is 4-methylsulfanyl-2-oxobutanal.
What is the SMILES notation for 4-methylsulfanyl-2-oxobutanal?
The canonical SMILES for 4-methylsulfanyl-2-oxobutanal is CSCCC(=O)C=O.
What is the InChIKey of 4-methylsulfanyl-2-oxobutanal?
The InChIKey is JVIJKNZCTFNWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-8-3-2-5(7)4-6/h4H,2-3H2,1H3.
What are the key properties of 4-methylsulfanyl-2-oxobutanal?
4-methylsulfanyl-2-oxobutanal has a molecular weight of 132.18 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-oxobutanal is sourced from PubChem (CID 24821832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).