1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone

C8H15NO4S — CID 134928400

IUPAC1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](OO)SC(C)(C)N1CO
InChIInChI=1S/C8H15NO4S/c1-5(11)6-7(13-12)14-8(2,3)9(6)4-10/h6-7,10,12H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyGFMSJKIPXXRXND-RQJHMYQMSA-N
MW221.28 g/mol
LogP0.49
Rot. Bonds3

About 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone

1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone (PubChem CID 134928400) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone
PubChem CID134928400
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](OO)SC(C)(C)N1CO
InChIInChI=1S/C8H15NO4S/c1-5(11)6-7(13-12)14-8(2,3)9(6)4-10/h6-7,10,12H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyGFMSJKIPXXRXND-RQJHMYQMSA-N
XLogP0.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone?
The IUPAC name of 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone (CID 134928400) is 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone.
What is the SMILES notation for 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone?
The canonical SMILES for 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone is CC(=O)[C@@H]1[C@@H](OO)SC(C)(C)N1CO.
What is the InChIKey of 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone?
The InChIKey is GFMSJKIPXXRXND-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-5(11)6-7(13-12)14-8(2,3)9(6)4-10/h6-7,10,12H,4H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone?
1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone has a molecular weight of 221.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone is sourced from PubChem (CID 134928400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).