(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid

C8H12N2O5S2 — CID 168707533

IUPAC(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(S)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C8H12N2O5S2/c1-4-7(8(12)10(4)17(13,14)15)9-3-5(16)2-6(9)11/h4-5,7,16H,2-3H2,1H3,(H,13,14,15)/t4-,5?,7-/m0/s1
InChIKeyCEFCANBXYPRLMU-VZWBMFKNSA-N
MW280.33 g/mol
LogP-1.08
Rot. Bonds2

About (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid

(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid (PubChem CID 168707533) has the molecular formula C8H12N2O5S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid
PubChem CID168707533
Molecular FormulaC8H12N2O5S2
Molecular Weight280.33 g/mol
Exact Mass280.02
IUPAC Name(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(S)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C8H12N2O5S2/c1-4-7(8(12)10(4)17(13,14)15)9-3-5(16)2-6(9)11/h4-5,7,16H,2-3H2,1H3,(H,13,14,15)/t4-,5?,7-/m0/s1
InChIKeyCEFCANBXYPRLMU-VZWBMFKNSA-N
XLogP-1.08
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 168695562
3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 4133026
(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 159927921
2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid
CID 118393942
1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168708103
1-[(1S,2S)-2-hydroxycyclohexyl]-4-sulfanylpyrrolidin-2-one
CID 168707552
2-methyl-3-(methylamino)-4-oxoazetidine-1-sulfonic acid
CID 54543869
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709223
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168708044
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid (CID 168707533) is (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid is C[C@H]1[C@H](N2CC(S)CC2=O)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
The InChIKey is CEFCANBXYPRLMU-VZWBMFKNSA-N. The full InChI is InChI=1S/C8H12N2O5S2/c1-4-7(8(12)10(4)17(13,14)15)9-3-5(16)2-6(9)11/h4-5,7,16H,2-3H2,1H3,(H,13,14,15)/t4-,5?,7-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid has a molecular weight of 280.33 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid is sourced from PubChem (CID 168707533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).