3-ethylsulfonyl-2-methylpropanal

C6H12O3S — CID 20592362

IUPAC3-ethylsulfonyl-2-methylpropanal
SMILESCCS(=O)(=O)CC(C)C=O
InChIInChI=1S/C6H12O3S/c1-3-10(8,9)5-6(2)4-7/h4,6H,3,5H2,1-2H3
InChIKeyMKTSWSGUZFSBSE-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.26
Rot. Bonds4

About 3-ethylsulfonyl-2-methylpropanal

3-ethylsulfonyl-2-methylpropanal (PubChem CID 20592362) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-methylpropanal.

Molecular Properties

Compound Name3-ethylsulfonyl-2-methylpropanal
PubChem CID20592362
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-ethylsulfonyl-2-methylpropanal
SMILESCCS(=O)(=O)CC(C)C=O
InChIInChI=1S/C6H12O3S/c1-3-10(8,9)5-6(2)4-7/h4,6H,3,5H2,1-2H3
InChIKeyMKTSWSGUZFSBSE-UHFFFAOYSA-N
XLogP0.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-methylpropanal?
The IUPAC name of 3-ethylsulfonyl-2-methylpropanal (CID 20592362) is 3-ethylsulfonyl-2-methylpropanal.
What is the SMILES notation for 3-ethylsulfonyl-2-methylpropanal?
The canonical SMILES for 3-ethylsulfonyl-2-methylpropanal is CCS(=O)(=O)CC(C)C=O.
What is the InChIKey of 3-ethylsulfonyl-2-methylpropanal?
The InChIKey is MKTSWSGUZFSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-10(8,9)5-6(2)4-7/h4,6H,3,5H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-2-methylpropanal?
3-ethylsulfonyl-2-methylpropanal has a molecular weight of 164.23 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-methylpropanal is sourced from PubChem (CID 20592362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).