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

C5H11NaO3S3 — CID 134994757

IUPACsodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate
SMILESO=S([O-])CCCSSCCO.[Na+]
InChIInChI=1S/C5H12O3S3.Na/c6-2-4-10-9-3-1-5-11(7)8;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyXYTLMLZDXQJRSS-UHFFFAOYSA-M
MW238.33 g/mol
LogP-2.37
Rot. Bonds7

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

sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate (PubChem CID 134994757) has the molecular formula C5H11NaO3S3 and a molecular weight of 238.33 g/mol. Its IUPAC name is sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate
PubChem CID134994757
Molecular FormulaC5H11NaO3S3
Molecular Weight238.33 g/mol
Exact Mass237.98
IUPAC Namesodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate
SMILESO=S([O-])CCCSSCCO.[Na+]
InChIInChI=1S/C5H12O3S3.Na/c6-2-4-10-9-3-1-5-11(7)8;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyXYTLMLZDXQJRSS-UHFFFAOYSA-M
XLogP-2.37
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 5-2.37
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'}

Analyze sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate with MolForge

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

Launch Full Analysis

Related Compounds

octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate
CID 145453181
disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807817
sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate
CID 134928938
sodium 4-sulfanylbutane-1-sulfinate
CID 23722646
sodium 4-chlorobutane-1-sulfinate
CID 23688752
sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate
CID 23671733
sodium;ethane-1,2-diol;hydrogen sulfite
CID 23678211
sodium nonane-1-sulfinate
CID 86740195
hydroxymethanesulfinate
CID 3566445
CID 6330830
CID 6330830
4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
CID 156685379
dilithium;10-oxidooxysulfanyldecane-1-sulfinate
CID 20749584

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate?
The IUPAC name of sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate (CID 134994757) is sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate.
What is the SMILES notation for sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate?
The canonical SMILES for sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate is O=S([O-])CCCSSCCO.[Na+].
What is the InChIKey of sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate?
The InChIKey is XYTLMLZDXQJRSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S3.Na/c6-2-4-10-9-3-1-5-11(7)8;/h6H,1-5H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate?
sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate has a molecular weight of 238.33 g/mol, XLogP of -2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate is sourced from PubChem (CID 134994757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).