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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Related Compounds

(3aR,6aR)-2,5-dithiophen-2-yl-3a,6a-dihydro-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 100816758
5-methyl-2-thiophen-2-yl-7aH-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118988013
2-amino-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one
CID 78145825
2-thiophen-2-ylthiophene;triazine
CID 175444863
(5R)-3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 1485147
3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one
CID 155019240
5-phenyl-3-thiophen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 626864
3,4-dithiophen-2-yl-2H-furan-5-one
CID 2398030
3-thiophen-2-ylfuran-2,5-dione
CID 2764270
4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
3-cyclopentyl-5-hydroxy-2-thiophen-2-yl-4,5-dihydropyrimidin-6-one
CID 123833852
2-thiophen-2-yl-4H-1,3-oxazol-5-one
CID 20771821

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).