3-methylsulfonylthiomorpholine-4-carbaldehyde

C6H11NO3S2 — CID 66381931

IUPAC3-methylsulfonylthiomorpholine-4-carbaldehyde
SMILESCS(=O)(=O)C1CSCCN1C=O
InChIInChI=1S/C6H11NO3S2/c1-12(9,10)6-4-11-3-2-7(6)5-8/h5-6H,2-4H2,1H3
InChIKeyZDDGOFWLSOEKFX-UHFFFAOYSA-N
MW209.29 g/mol
LogP-0.44
Rot. Bonds2

About 3-methylsulfonylthiomorpholine-4-carbaldehyde

3-methylsulfonylthiomorpholine-4-carbaldehyde (PubChem CID 66381931) has the molecular formula C6H11NO3S2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-methylsulfonylthiomorpholine-4-carbaldehyde.

Molecular Properties

Compound Name3-methylsulfonylthiomorpholine-4-carbaldehyde
PubChem CID66381931
Molecular FormulaC6H11NO3S2
Molecular Weight209.29 g/mol
Exact Mass209.02
IUPAC Name3-methylsulfonylthiomorpholine-4-carbaldehyde
SMILESCS(=O)(=O)C1CSCCN1C=O
InChIInChI=1S/C6H11NO3S2/c1-12(9,10)6-4-11-3-2-7(6)5-8/h5-6H,2-4H2,1H3
InChIKeyZDDGOFWLSOEKFX-UHFFFAOYSA-N
XLogP-0.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfonylthiomorpholine-4-carbaldehyde?
The IUPAC name of 3-methylsulfonylthiomorpholine-4-carbaldehyde (CID 66381931) is 3-methylsulfonylthiomorpholine-4-carbaldehyde.
What is the SMILES notation for 3-methylsulfonylthiomorpholine-4-carbaldehyde?
The canonical SMILES for 3-methylsulfonylthiomorpholine-4-carbaldehyde is CS(=O)(=O)C1CSCCN1C=O.
What is the InChIKey of 3-methylsulfonylthiomorpholine-4-carbaldehyde?
The InChIKey is ZDDGOFWLSOEKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S2/c1-12(9,10)6-4-11-3-2-7(6)5-8/h5-6H,2-4H2,1H3.
What are the key properties of 3-methylsulfonylthiomorpholine-4-carbaldehyde?
3-methylsulfonylthiomorpholine-4-carbaldehyde has a molecular weight of 209.29 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylthiomorpholine-4-carbaldehyde is sourced from PubChem (CID 66381931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).