potassium;diethyl propanedioate;sulfanide

C7H13KO4S — CID 159289328

IUPACpotassium;diethyl propanedioate;sulfanide
SMILESCCOC(=O)CC(=O)OCC.[K+].[SH-]
InChIInChI=1S/C7H12O4.K.H2S/c1-3-10-6(8)5-7(9)11-4-2;;/h3-5H2,1-2H3;;1H2/q;+1;/p-1
InChIKeyKZXINAMGWCNBQG-UHFFFAOYSA-M
MW232.34 g/mol
LogP-2.76
Rot. Bonds4

About potassium;diethyl propanedioate;sulfanide

potassium;diethyl propanedioate;sulfanide (PubChem CID 159289328) has the molecular formula C7H13KO4S and a molecular weight of 232.34 g/mol. Its IUPAC name is potassium;diethyl propanedioate;sulfanide.

Molecular Properties

Compound Namepotassium;diethyl propanedioate;sulfanide
PubChem CID159289328
Molecular FormulaC7H13KO4S
Molecular Weight232.34 g/mol
Exact Mass232.02
IUPAC Namepotassium;diethyl propanedioate;sulfanide
SMILESCCOC(=O)CC(=O)OCC.[K+].[SH-]
InChIInChI=1S/C7H12O4.K.H2S/c1-3-10-6(8)5-7(9)11-4-2;;/h3-5H2,1-2H3;;1H2/q;+1;/p-1
InChIKeyKZXINAMGWCNBQG-UHFFFAOYSA-M
XLogP-2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 5-2.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
diethyl propanedioate;3-methylpentane
CID 174912983
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498

Frequently Asked Questions

What is the IUPAC name of potassium;diethyl propanedioate;sulfanide?
The IUPAC name of potassium;diethyl propanedioate;sulfanide (CID 159289328) is potassium;diethyl propanedioate;sulfanide.
What is the SMILES notation for potassium;diethyl propanedioate;sulfanide?
The canonical SMILES for potassium;diethyl propanedioate;sulfanide is CCOC(=O)CC(=O)OCC.[K+].[SH-].
What is the InChIKey of potassium;diethyl propanedioate;sulfanide?
The InChIKey is KZXINAMGWCNBQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4.K.H2S/c1-3-10-6(8)5-7(9)11-4-2;;/h3-5H2,1-2H3;;1H2/q;+1;/p-1.
What are the key properties of potassium;diethyl propanedioate;sulfanide?
potassium;diethyl propanedioate;sulfanide has a molecular weight of 232.34 g/mol, XLogP of -2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;diethyl propanedioate;sulfanide is sourced from PubChem (CID 159289328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).