sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate

C3H9NaO4S3 — CID 23676755

IUPACsodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])CC(S)CS.[Na+]
InChIInChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChIKeyXMUHNMQFDVIWGU-UHFFFAOYSA-M
MW228.29 g/mol
LogP-4.06
Rot. Bonds3

About sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate

sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate (PubChem CID 23676755) has the molecular formula C3H9NaO4S3 and a molecular weight of 228.29 g/mol. Its IUPAC name is sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate
PubChem CID23676755
Molecular FormulaC3H9NaO4S3
Molecular Weight228.29 g/mol
Exact Mass227.96
IUPAC Namesodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])CC(S)CS.[Na+]
InChIInChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChIKeyXMUHNMQFDVIWGU-UHFFFAOYSA-M
XLogP-4.06
TPSA88.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-4.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate 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 sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
The IUPAC name of sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate (CID 23676755) is sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate.
What is the SMILES notation for sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
The canonical SMILES for sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate is O.O=S(=O)([O-])CC(S)CS.[Na+].
What is the InChIKey of sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
The InChIKey is XMUHNMQFDVIWGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1.
What are the key properties of sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate?
sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate has a molecular weight of 228.29 g/mol, XLogP of -4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate is sourced from PubChem (CID 23676755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).