sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate

C7H13NaO4S3 — CID 23677899

IUPACsodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate
SMILESO=C(O)CCSSCCCCS(=O)[O-].[Na+]
InChIInChI=1S/C7H14O4S3.Na/c8-7(9)3-5-13-12-4-1-2-6-14(10)11;/h1-6H2,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyAFKRDCOHMIORAL-UHFFFAOYSA-M
MW280.37 g/mol
LogP-1.49
Rot. Bonds9

About sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate

sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate (PubChem CID 23677899) has the molecular formula C7H13NaO4S3 and a molecular weight of 280.37 g/mol. Its IUPAC name is sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate.

Molecular Properties

Compound Namesodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate
PubChem CID23677899
Molecular FormulaC7H13NaO4S3
Molecular Weight280.37 g/mol
Exact Mass279.99
IUPAC Namesodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate
SMILESO=C(O)CCSSCCCCS(=O)[O-].[Na+]
InChIInChI=1S/C7H14O4S3.Na/c8-7(9)3-5-13-12-4-1-2-6-14(10)11;/h1-6H2,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyAFKRDCOHMIORAL-UHFFFAOYSA-M
XLogP-1.49
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-1.49
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 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate?
The IUPAC name of sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate (CID 23677899) is sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate.
What is the SMILES notation for sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate?
The canonical SMILES for sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate is O=C(O)CCSSCCCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate?
The InChIKey is AFKRDCOHMIORAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O4S3.Na/c8-7(9)3-5-13-12-4-1-2-6-14(10)11;/h1-6H2,(H,8,9)(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate?
sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate has a molecular weight of 280.37 g/mol, XLogP of -1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate is sourced from PubChem (CID 23677899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).