5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde

C7H13NO3S — CID 59877325

IUPAC5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde
SMILESCC1CCC(C=O)N1S(C)(=O)=O
InChIInChI=1S/C7H13NO3S/c1-6-3-4-7(5-9)8(6)12(2,10)11/h5-7H,3-4H2,1-2H3
InChIKeyDLMZSSAOXGSKOE-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.00
Rot. Bonds2

About 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde

5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde (PubChem CID 59877325) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde
PubChem CID59877325
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde
SMILESCC1CCC(C=O)N1S(C)(=O)=O
InChIInChI=1S/C7H13NO3S/c1-6-3-4-7(5-9)8(6)12(2,10)11/h5-7H,3-4H2,1-2H3
InChIKeyDLMZSSAOXGSKOE-UHFFFAOYSA-N
XLogP-0.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.00
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 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde (CID 59877325) is 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde is CC1CCC(C=O)N1S(C)(=O)=O.
What is the InChIKey of 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is DLMZSSAOXGSKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-6-3-4-7(5-9)8(6)12(2,10)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde?
5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 191.25 g/mol, XLogP of -0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-methylsulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 59877325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).