2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde

C8H13NO3S — CID 102299242

IUPAC2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde
SMILESC=C1CN(S(C)(=O)=O)C[C@H]1CC=O
InChIInChI=1S/C8H13NO3S/c1-7-5-9(13(2,11)12)6-8(7)3-4-10/h4,8H,1,3,5-6H2,2H3/t8-/m1/s1
InChIKeyPVSNCJCFQLPYPQ-MRVPVSSYSA-N
MW203.26 g/mol
LogP0.02
Rot. Bonds3

About 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde

2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde (PubChem CID 102299242) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde
PubChem CID102299242
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde
SMILESC=C1CN(S(C)(=O)=O)C[C@H]1CC=O
InChIInChI=1S/C8H13NO3S/c1-7-5-9(13(2,11)12)6-8(7)3-4-10/h4,8H,1,3,5-6H2,2H3/t8-/m1/s1
InChIKeyPVSNCJCFQLPYPQ-MRVPVSSYSA-N
XLogP0.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylidenecyclohexyl)acetaldehyde
CID 11344057
ethane;2-(1-methyl-2-methylidenepiperidin-3-yl)acetaldehyde
CID 176659806
4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride
CID 175152315
3-methylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370740
2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde
CID 11729158
N,N-dimethyl-2-[[(7S)-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methoxy]acetamide
CID 97368363
4-methylsulfonyl-4-azatricyclo[5.2.2.02,6]undecane
CID 154841529
(7S)-1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97382977
(3S)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
CID 66672546
2-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)acetaldehyde
CID 118435774
1-methylsulfonyl-N-prop-2-enylazetidine-3-carboxamide
CID 90513052
(3-methylidene-4-prop-2-enylpyrrolidin-1-yl)-phenylmethanone
CID 11128038

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde (CID 102299242) is 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde is C=C1CN(S(C)(=O)=O)C[C@H]1CC=O.
What is the InChIKey of 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde?
The InChIKey is PVSNCJCFQLPYPQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-7-5-9(13(2,11)12)6-8(7)3-4-10/h4,8H,1,3,5-6H2,2H3/t8-/m1/s1.
What are the key properties of 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde?
2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde has a molecular weight of 203.26 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-methylidene-1-methylsulfonylpyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 102299242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).