2-methylsulfinylacetaldehyde

C3H6O2S — CID 20530132

IUPAC2-methylsulfinylacetaldehyde
SMILESCS(=O)CC=O
InChIInChI=1S/C3H6O2S/c1-6(5)3-2-4/h2H,3H2,1H3
InChIKeyQVVXWCBCEDJRSC-UHFFFAOYSA-N
MW106.15 g/mol
LogP-0.44
Rot. Bonds2

About 2-methylsulfinylacetaldehyde

2-methylsulfinylacetaldehyde (PubChem CID 20530132) has the molecular formula C3H6O2S and a molecular weight of 106.15 g/mol. Its IUPAC name is 2-methylsulfinylacetaldehyde.

Molecular Properties

Compound Name2-methylsulfinylacetaldehyde
PubChem CID20530132
Molecular FormulaC3H6O2S
Molecular Weight106.15 g/mol
Exact Mass106.01
IUPAC Name2-methylsulfinylacetaldehyde
SMILESCS(=O)CC=O
InChIInChI=1S/C3H6O2S/c1-6(5)3-2-4/h2H,3H2,1H3
InChIKeyQVVXWCBCEDJRSC-UHFFFAOYSA-N
XLogP-0.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.15
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methylsulfinylprop-1-ene-1-thiol
CID 59288247
methylsulfinylmethane;oxaldehyde
CID 22743546
2-[(S)-methylsulfinyl]ethylazanium
CID 11888496
(E)-1-methylsulfinyloct-2-ene
CID 14024912
(E)-1-(methyldisulfanyl)-4-methylsulfinylbut-2-ene
CID 23573880
CID 173053941
CID 173053941
methylsulfinylmethane
CID 21183497
2,3-dichloro-N-(2-methylsulfinylethyl)prop-2-en-1-amine
CID 104864624
sodium;hydride;methylsulfinylmethanol
CID 173447451
1-methylsulfinylicosane
CID 53482744
2-methyl-1-methylsulfinylbut-2-ene
CID 173494774
1-methylsulfinylpentadecane
CID 15553502

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinylacetaldehyde?
The IUPAC name of 2-methylsulfinylacetaldehyde (CID 20530132) is 2-methylsulfinylacetaldehyde.
What is the SMILES notation for 2-methylsulfinylacetaldehyde?
The canonical SMILES for 2-methylsulfinylacetaldehyde is CS(=O)CC=O.
What is the InChIKey of 2-methylsulfinylacetaldehyde?
The InChIKey is QVVXWCBCEDJRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S/c1-6(5)3-2-4/h2H,3H2,1H3.
What are the key properties of 2-methylsulfinylacetaldehyde?
2-methylsulfinylacetaldehyde has a molecular weight of 106.15 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinylacetaldehyde is sourced from PubChem (CID 20530132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).