potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one

C4H4KNO4S — CID 45489782

IUPACpotassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one
SMILESCC1=CC(=O)N=S(=O)([O-])O1.[K+]
InChIInChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6,7,8);/q;+1/p-1
InChIKeyJLEKLYQXZHJOTQ-UHFFFAOYSA-M
MW201.24 g/mol
LogP-3.04
Rot. Bonds

About potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one

potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one (PubChem CID 45489782) has the molecular formula C4H4KNO4S and a molecular weight of 201.24 g/mol. Its IUPAC name is potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one.

Molecular Properties

Compound Namepotassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one
PubChem CID45489782
Molecular FormulaC4H4KNO4S
Molecular Weight201.24 g/mol
Exact Mass200.95
IUPAC Namepotassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one
SMILESCC1=CC(=O)N=S(=O)([O-])O1.[K+]
InChIInChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6,7,8);/q;+1/p-1
InChIKeyJLEKLYQXZHJOTQ-UHFFFAOYSA-M
XLogP-3.04
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
The IUPAC name of potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one (CID 45489782) is potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one.
What is the SMILES notation for potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
The canonical SMILES for potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one is CC1=CC(=O)N=S(=O)([O-])O1.[K+].
What is the InChIKey of potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
The InChIKey is JLEKLYQXZHJOTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6,7,8);/q;+1/p-1.
What are the key properties of potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one has a molecular weight of 201.24 g/mol, XLogP of -3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6-methyl-2-oxido-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one is sourced from PubChem (CID 45489782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).