3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde

C6H9NO3S — CID 176888865

IUPAC3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde
SMILESCS(=O)(=O)C=C1CN(C=O)C1
InChIInChI=1S/C6H9NO3S/c1-11(9,10)4-6-2-7(3-6)5-8/h4-5H,2-3H2,1H3
InChIKeyUDFDLURFCCCBRK-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.61
Rot. Bonds2

About 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde

3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde (PubChem CID 176888865) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde
PubChem CID176888865
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde
SMILESCS(=O)(=O)C=C1CN(C=O)C1
InChIInChI=1S/C6H9NO3S/c1-11(9,10)4-6-2-7(3-6)5-8/h4-5H,2-3H2,1H3
InChIKeyUDFDLURFCCCBRK-UHFFFAOYSA-N
XLogP-0.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.61
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-(methylsulfonylmethylidene)azetidine-1-carbaldehyde?
The IUPAC name of 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde (CID 176888865) is 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde.
What is the SMILES notation for 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde?
The canonical SMILES for 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde is CS(=O)(=O)C=C1CN(C=O)C1.
What is the InChIKey of 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde?
The InChIKey is UDFDLURFCCCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-11(9,10)4-6-2-7(3-6)5-8/h4-5H,2-3H2,1H3.
What are the key properties of 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde?
3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde has a molecular weight of 175.21 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethylidene)azetidine-1-carbaldehyde is sourced from PubChem (CID 176888865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).