1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione

C4H5NO4S — CID 90962358

IUPAC1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione
SMILESO=C1C=S(=O)(O)CC(=O)N1
InChIInChI=1S/C4H5NO4S/c6-3-1-10(8,9)2-4(7)5-3/h1H,2H2,(H,8,9)(H,5,6,7)
InChIKeyAVZDXJXZCPUWRO-UHFFFAOYSA-N
MW163.15 g/mol
LogP-1.80
Rot. Bonds

About 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione

1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione (PubChem CID 90962358) has the molecular formula C4H5NO4S and a molecular weight of 163.15 g/mol. Its IUPAC name is 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione.

Molecular Properties

Compound Name1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione
PubChem CID90962358
Molecular FormulaC4H5NO4S
Molecular Weight163.15 g/mol
Exact Mass162.99
IUPAC Name1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione
SMILESO=C1C=S(=O)(O)CC(=O)N1
InChIInChI=1S/C4H5NO4S/c6-3-1-10(8,9)2-4(7)5-3/h1H,2H2,(H,8,9)(H,5,6,7)
InChIKeyAVZDXJXZCPUWRO-UHFFFAOYSA-N
XLogP-1.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 115095516
(3S)-3-hydroxypyrrolidine-2,5-dione
CID 66575038
3-hydroxypyrrolidine-2,5-dione;phosphane
CID 155059355
CID 66653042
CID 66653042
carbamic acid;3-hydroxypyrrolidine-2,5-dione
CID 67532749
6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 21209713
oxalic acid;pyrrolidine-2,5-dione
CID 19913999
oxalic acid;bis(pyrrolidine-2,5-dione)
CID 175829217
4-amino-3H-pyridine-2,6-dione
CID 18687552
7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 105356994
3-(2-carboxyethoxy)propanoic acid;3-hydroxypyrrolidine-2,5-dione
CID 162174000

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione?
The IUPAC name of 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione (CID 90962358) is 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione.
What is the SMILES notation for 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione?
The canonical SMILES for 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione is O=C1C=S(=O)(O)CC(=O)N1.
What is the InChIKey of 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione?
The InChIKey is AVZDXJXZCPUWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO4S/c6-3-1-10(8,9)2-4(7)5-3/h1H,2H2,(H,8,9)(H,5,6,7).
What are the key properties of 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione?
1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione has a molecular weight of 163.15 g/mol, XLogP of -1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione is sourced from PubChem (CID 90962358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).