sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate

C6H11NaO4S3 — CID 23671729

IUPACsodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate
SMILESO=C(O)CCSSCCCS(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S3.Na/c7-6(8)2-4-12-11-3-1-5-13(9)10;/h1-5H2,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyGZEOKQOFVUDEAW-UHFFFAOYSA-M
MW266.34 g/mol
LogP-1.88
Rot. Bonds8

About sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate

sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate (PubChem CID 23671729) has the molecular formula C6H11NaO4S3 and a molecular weight of 266.34 g/mol. Its IUPAC name is sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate
PubChem CID23671729
Molecular FormulaC6H11NaO4S3
Molecular Weight266.34 g/mol
Exact Mass265.97
IUPAC Namesodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate
SMILESO=C(O)CCSSCCCS(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S3.Na/c7-6(8)2-4-12-11-3-1-5-13(9)10;/h1-5H2,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyGZEOKQOFVUDEAW-UHFFFAOYSA-M
XLogP-1.88
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate?
The IUPAC name of sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate (CID 23671729) is sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate.
What is the SMILES notation for sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate?
The canonical SMILES for sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate is O=C(O)CCSSCCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate?
The InChIKey is GZEOKQOFVUDEAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S3.Na/c7-6(8)2-4-12-11-3-1-5-13(9)10;/h1-5H2,(H,7,8)(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate?
sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate has a molecular weight of 266.34 g/mol, XLogP of -1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate is sourced from PubChem (CID 23671729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).