potassium 4-sulfanylbutane-1-sulfonate

C4H9KO3S2 — CID 129019529

IUPACpotassium 4-sulfanylbutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCS.[K+]
InChIInChI=1S/C4H10O3S2.K/c5-9(6,7)4-2-1-3-8;/h8H,1-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyJMMGUHABGKRZFS-UHFFFAOYSA-M
MW208.34 g/mol
LogP-2.75
Rot. Bonds4

About potassium 4-sulfanylbutane-1-sulfonate

potassium 4-sulfanylbutane-1-sulfonate (PubChem CID 129019529) has the molecular formula C4H9KO3S2 and a molecular weight of 208.34 g/mol. Its IUPAC name is potassium 4-sulfanylbutane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-sulfanylbutane-1-sulfonate
PubChem CID129019529
Molecular FormulaC4H9KO3S2
Molecular Weight208.34 g/mol
Exact Mass207.96
IUPAC Namepotassium 4-sulfanylbutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCS.[K+]
InChIInChI=1S/C4H10O3S2.K/c5-9(6,7)4-2-1-3-8;/h8H,1-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyJMMGUHABGKRZFS-UHFFFAOYSA-M
XLogP-2.75
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze potassium 4-sulfanylbutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 4-sulfanylbutane-1-sulfonate?
The IUPAC name of potassium 4-sulfanylbutane-1-sulfonate (CID 129019529) is potassium 4-sulfanylbutane-1-sulfonate.
What is the SMILES notation for potassium 4-sulfanylbutane-1-sulfonate?
The canonical SMILES for potassium 4-sulfanylbutane-1-sulfonate is O=S(=O)([O-])CCCCS.[K+].
What is the InChIKey of potassium 4-sulfanylbutane-1-sulfonate?
The InChIKey is JMMGUHABGKRZFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S2.K/c5-9(6,7)4-2-1-3-8;/h8H,1-4H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of potassium 4-sulfanylbutane-1-sulfonate?
potassium 4-sulfanylbutane-1-sulfonate has a molecular weight of 208.34 g/mol, XLogP of -2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-sulfanylbutane-1-sulfonate is sourced from PubChem (CID 129019529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).