sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate

C9H15NaO6S3 — CID 134928938

IUPACsodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate
SMILESO=C(O)CC(SSCCCCCS(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C9H16O6S3.Na/c10-8(11)6-7(9(12)13)17-16-4-2-1-3-5-18(14)15;/h7H,1-6H2,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyZKXXXLOBUHYYLJ-UHFFFAOYSA-M
MW338.40 g/mol
LogP-1.65
Rot. Bonds11

About sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate

sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate (PubChem CID 134928938) has the molecular formula C9H15NaO6S3 and a molecular weight of 338.40 g/mol. Its IUPAC name is sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate.

Molecular Properties

Compound Namesodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate
PubChem CID134928938
Molecular FormulaC9H15NaO6S3
Molecular Weight338.40 g/mol
Exact Mass337.99
IUPAC Namesodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate
SMILESO=C(O)CC(SSCCCCCS(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C9H16O6S3.Na/c10-8(11)6-7(9(12)13)17-16-4-2-1-3-5-18(14)15;/h7H,1-6H2,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyZKXXXLOBUHYYLJ-UHFFFAOYSA-M
XLogP-1.65
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate
CID 145453181
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid
CID 164898876
sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate
CID 23671733
dilithium;10-oxidooxysulfanyldecane-1-sulfinate
CID 20749584
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
sodium nonane-1-sulfinate
CID 86740195
sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate
CID 23681814
CID 6330830
CID 6330830
2-nitrosulfanylbutanedioic acid
CID 175606440
2-(dodecyltrisulfanyl)pentanoic acid
CID 175541282
6-chlorohexane-1-sulfinate
CID 57263449

Frequently Asked Questions

What is the IUPAC name of sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate?
The IUPAC name of sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate (CID 134928938) is sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate.
What is the SMILES notation for sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate?
The canonical SMILES for sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate is O=C(O)CC(SSCCCCCS(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate?
The InChIKey is ZKXXXLOBUHYYLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O6S3.Na/c10-8(11)6-7(9(12)13)17-16-4-2-1-3-5-18(14)15;/h7H,1-6H2,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate?
sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate has a molecular weight of 338.40 g/mol, XLogP of -1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate is sourced from PubChem (CID 134928938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).