6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one

C7H5NO3S2 — CID 90689330

IUPAC6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one
SMILESO=C1SC(c2cccs2)=NOC1O
InChIInChI=1S/C7H5NO3S2/c9-6-7(10)13-5(8-11-6)4-2-1-3-12-4/h1-3,6,9H
InChIKeyXJSLMBIZFITYEO-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.02
Rot. Bonds1

About 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one

6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one (PubChem CID 90689330) has the molecular formula C7H5NO3S2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one.

Molecular Properties

Compound Name6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one
PubChem CID90689330
Molecular FormulaC7H5NO3S2
Molecular Weight215.25 g/mol
Exact Mass214.97
IUPAC Name6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one
SMILESO=C1SC(c2cccs2)=NOC1O
InChIInChI=1S/C7H5NO3S2/c9-6-7(10)13-5(8-11-6)4-2-1-3-12-4/h1-3,6,9H
InChIKeyXJSLMBIZFITYEO-UHFFFAOYSA-N
XLogP1.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.02
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 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one?
The IUPAC name of 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one (CID 90689330) is 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one.
What is the SMILES notation for 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one?
The canonical SMILES for 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one is O=C1SC(c2cccs2)=NOC1O.
What is the InChIKey of 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one?
The InChIKey is XJSLMBIZFITYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S2/c9-6-7(10)13-5(8-11-6)4-2-1-3-12-4/h1-3,6,9H.
What are the key properties of 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one?
6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one has a molecular weight of 215.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-thiophen-2-yl-1,4,2-oxathiazin-5-one is sourced from PubChem (CID 90689330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).