1-methylsulfonylaziridine-2-carboxylate

C4H6NO4S- — CID 59228909

IUPAC1-methylsulfonylaziridine-2-carboxylate
SMILESCS(=O)(=O)N1CC1C(=O)[O-]
InChIInChI=1S/C4H7NO4S/c1-10(8,9)5-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1
InChIKeyQGBLCJFMZKQTPO-UHFFFAOYSA-M
MW164.16 g/mol
LogP-2.62
Rot. Bonds2

About 1-methylsulfonylaziridine-2-carboxylate

1-methylsulfonylaziridine-2-carboxylate (PubChem CID 59228909) has the molecular formula C4H6NO4S- and a molecular weight of 164.16 g/mol. Its IUPAC name is 1-methylsulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Name1-methylsulfonylaziridine-2-carboxylate
PubChem CID59228909
Molecular FormulaC4H6NO4S-
Molecular Weight164.16 g/mol
Exact Mass164.00
IUPAC Name1-methylsulfonylaziridine-2-carboxylate
SMILESCS(=O)(=O)N1CC1C(=O)[O-]
InChIInChI=1S/C4H7NO4S/c1-10(8,9)5-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1
InChIKeyQGBLCJFMZKQTPO-UHFFFAOYSA-M
XLogP-2.62
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate
CID 159971118
2-methyl-1-methylsulfonylazetidine-3-carboxamide
CID 177254702
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
N,4-diethyl-1-methylsulfonylpiperazine-2-carboxamide
CID 59703859
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 79030040
1-(methylsulfamoyl)aziridine-2-carboxamide
CID 59999333
1-N,3-N-diethyl-4-methylsulfonylpiperazine-1,3-dicarboxamide
CID 59703764
(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 8829281
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
lithium (2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylate
CID 142547749

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylaziridine-2-carboxylate?
The IUPAC name of 1-methylsulfonylaziridine-2-carboxylate (CID 59228909) is 1-methylsulfonylaziridine-2-carboxylate.
What is the SMILES notation for 1-methylsulfonylaziridine-2-carboxylate?
The canonical SMILES for 1-methylsulfonylaziridine-2-carboxylate is CS(=O)(=O)N1CC1C(=O)[O-].
What is the InChIKey of 1-methylsulfonylaziridine-2-carboxylate?
The InChIKey is QGBLCJFMZKQTPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO4S/c1-10(8,9)5-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1.
What are the key properties of 1-methylsulfonylaziridine-2-carboxylate?
1-methylsulfonylaziridine-2-carboxylate has a molecular weight of 164.16 g/mol, XLogP of -2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylaziridine-2-carboxylate is sourced from PubChem (CID 59228909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).