5-methyl-2,2-dioxo-5H-oxathiol-4-amine

C4H7NO3S — CID 15467692

IUPAC5-methyl-2,2-dioxo-5H-oxathiol-4-amine
SMILESCC1OS(=O)(=O)C=C1N
InChIInChI=1S/C4H7NO3S/c1-3-4(5)2-9(6,7)8-3/h2-3H,5H2,1H3
InChIKeyZHYXGCHUCBHPQY-UHFFFAOYSA-N
MW149.17 g/mol
LogP-0.47
Rot. Bonds

About 5-methyl-2,2-dioxo-5H-oxathiol-4-amine

5-methyl-2,2-dioxo-5H-oxathiol-4-amine (PubChem CID 15467692) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 5-methyl-2,2-dioxo-5H-oxathiol-4-amine.

Molecular Properties

Compound Name5-methyl-2,2-dioxo-5H-oxathiol-4-amine
PubChem CID15467692
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name5-methyl-2,2-dioxo-5H-oxathiol-4-amine
SMILESCC1OS(=O)(=O)C=C1N
InChIInChI=1S/C4H7NO3S/c1-3-4(5)2-9(6,7)8-3/h2-3H,5H2,1H3
InChIKeyZHYXGCHUCBHPQY-UHFFFAOYSA-N
XLogP-0.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,2-dioxo-5H-oxathiol-4-amine?
The IUPAC name of 5-methyl-2,2-dioxo-5H-oxathiol-4-amine (CID 15467692) is 5-methyl-2,2-dioxo-5H-oxathiol-4-amine.
What is the SMILES notation for 5-methyl-2,2-dioxo-5H-oxathiol-4-amine?
The canonical SMILES for 5-methyl-2,2-dioxo-5H-oxathiol-4-amine is CC1OS(=O)(=O)C=C1N.
What is the InChIKey of 5-methyl-2,2-dioxo-5H-oxathiol-4-amine?
The InChIKey is ZHYXGCHUCBHPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c1-3-4(5)2-9(6,7)8-3/h2-3H,5H2,1H3.
What are the key properties of 5-methyl-2,2-dioxo-5H-oxathiol-4-amine?
5-methyl-2,2-dioxo-5H-oxathiol-4-amine has a molecular weight of 149.17 g/mol, XLogP of -0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,2-dioxo-5H-oxathiol-4-amine is sourced from PubChem (CID 15467692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).