potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate

C6H11KO4S3 — CID 23662582

IUPACpotassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate
SMILESCCOC(=S)SCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyGHKVPQBQJJRDRT-UHFFFAOYSA-M
MW282.45 g/mol
LogP-2.02
Rot. Bonds5

About potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate

potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate (PubChem CID 23662582) has the molecular formula C6H11KO4S3 and a molecular weight of 282.45 g/mol. Its IUPAC name is potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate
PubChem CID23662582
Molecular FormulaC6H11KO4S3
Molecular Weight282.45 g/mol
Exact Mass281.95
IUPAC Namepotassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate
SMILESCCOC(=S)SCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyGHKVPQBQJJRDRT-UHFFFAOYSA-M
XLogP-2.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate?
The IUPAC name of potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate (CID 23662582) is potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate.
What is the SMILES notation for potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate?
The canonical SMILES for potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate is CCOC(=S)SCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate?
The InChIKey is GHKVPQBQJJRDRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate?
potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate has a molecular weight of 282.45 g/mol, XLogP of -2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-ethoxycarbothioylsulfanylpropane-1-sulfonate is sourced from PubChem (CID 23662582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).