potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one

C4H6KNO4S — CID 144944569

IUPACpotassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one
SMILESCC1=CC(=O)[N-]S(O)(O)O1.[K+]
InChIInChI=1S/C4H7NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H3,5,6,7,8);/q;+1/p-1
InChIKeyMXAODAXROOTBOV-UHFFFAOYSA-M
MW203.26 g/mol
LogP-1.59
Rot. Bonds

About potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one

potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one (PubChem CID 144944569) has the molecular formula C4H6KNO4S and a molecular weight of 203.26 g/mol. Its IUPAC name is potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one.

Molecular Properties

Compound Namepotassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one
PubChem CID144944569
Molecular FormulaC4H6KNO4S
Molecular Weight203.26 g/mol
Exact Mass202.97
IUPAC Namepotassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one
SMILESCC1=CC(=O)[N-]S(O)(O)O1.[K+]
InChIInChI=1S/C4H7NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H3,5,6,7,8);/q;+1/p-1
InChIKeyMXAODAXROOTBOV-UHFFFAOYSA-M
XLogP-1.59
TPSA80.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one?
The IUPAC name of potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one (CID 144944569) is potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one.
What is the SMILES notation for potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one?
The canonical SMILES for potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one is CC1=CC(=O)[N-]S(O)(O)O1.[K+].
What is the InChIKey of potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one?
The InChIKey is MXAODAXROOTBOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H3,5,6,7,8);/q;+1/p-1.
What are the key properties of potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one?
potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one has a molecular weight of 203.26 g/mol, XLogP of -1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,2-dihydroxy-6-methyl-1-oxa-2λ4-thia-3-azanidacyclohex-5-en-4-one is sourced from PubChem (CID 144944569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).