(5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone

C5H6N2O4S — CID 117214997

IUPAC(5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1cc(N)on1
InChIInChI=1S/C5H6N2O4S/c1-12(9,10)5(8)3-2-4(6)11-7-3/h2H,6H2,1H3
InChIKeyJAERPPIAPBRLFG-UHFFFAOYSA-N
MW190.18 g/mol
LogP-0.56
Rot. Bonds1

About (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone

(5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone (PubChem CID 117214997) has the molecular formula C5H6N2O4S and a molecular weight of 190.18 g/mol. Its IUPAC name is (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone.

Molecular Properties

Compound Name(5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone
PubChem CID117214997
Molecular FormulaC5H6N2O4S
Molecular Weight190.18 g/mol
Exact Mass190.00
IUPAC Name(5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1cc(N)on1
InChIInChI=1S/C5H6N2O4S/c1-12(9,10)5(8)3-2-4(6)11-7-3/h2H,6H2,1H3
InChIKeyJAERPPIAPBRLFG-UHFFFAOYSA-N
XLogP-0.56
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone?
The IUPAC name of (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone (CID 117214997) is (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone.
What is the SMILES notation for (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone?
The canonical SMILES for (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone is CS(=O)(=O)C(=O)c1cc(N)on1.
What is the InChIKey of (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone?
The InChIKey is JAERPPIAPBRLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4S/c1-12(9,10)5(8)3-2-4(6)11-7-3/h2H,6H2,1H3.
What are the key properties of (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone?
(5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone has a molecular weight of 190.18 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone is sourced from PubChem (CID 117214997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).