2-ethylsulfinylbutanal

C6H12O2S — CID 20521768

IUPAC2-ethylsulfinylbutanal
SMILESCCC(C=O)S(=O)CC
InChIInChI=1S/C6H12O2S/c1-3-6(5-7)9(8)4-2/h5-6H,3-4H2,1-2H3
InChIKeyBSRAEIZDIMGFHW-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.73
Rot. Bonds4

About 2-ethylsulfinylbutanal

2-ethylsulfinylbutanal (PubChem CID 20521768) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-ethylsulfinylbutanal.

Molecular Properties

Compound Name2-ethylsulfinylbutanal
PubChem CID20521768
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2-ethylsulfinylbutanal
SMILESCCC(C=O)S(=O)CC
InChIInChI=1S/C6H12O2S/c1-3-6(5-7)9(8)4-2/h5-6H,3-4H2,1-2H3
InChIKeyBSRAEIZDIMGFHW-UHFFFAOYSA-N
XLogP0.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethylsulfinylbutanal 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

ethane;2-ethylsulfinylpropane
CID 90763779
2-methylsulfinylheptanal
CID 88829548
1-ethylsulfanyl-1-ethylsulfinylpropane
CID 71361502
ethylsulfinylformaldehyde
CID 20503941
2-ethyl-3,3-dimethylpentanal
CID 172617213
CID 88812624
CID 88812624
3-ethylsulfinyl-N-methylheptan-4-amine
CID 64651090
2-hydroxybutanal;silane;hydrate
CID 174946258
acetaldehyde;2-hydroxybutanal
CID 126485500
trimethyl(1-oxobutan-2-yl)azanium
CID 89178917
(2S)-2-ethylpentanal
CID 71368973
2-(diethylamino)butanal
CID 57012052

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinylbutanal?
The IUPAC name of 2-ethylsulfinylbutanal (CID 20521768) is 2-ethylsulfinylbutanal.
What is the SMILES notation for 2-ethylsulfinylbutanal?
The canonical SMILES for 2-ethylsulfinylbutanal is CCC(C=O)S(=O)CC.
What is the InChIKey of 2-ethylsulfinylbutanal?
The InChIKey is BSRAEIZDIMGFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-6(5-7)9(8)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-ethylsulfinylbutanal?
2-ethylsulfinylbutanal has a molecular weight of 148.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinylbutanal is sourced from PubChem (CID 20521768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).