sodium 3-(methyldisulfanyl)propane-1-sulfonate

C4H9NaO3S3 — CID 23676707

IUPACsodium 3-(methyldisulfanyl)propane-1-sulfonate
SMILESCSSCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O3S3.Na/c1-8-9-3-2-4-10(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyAFMAWOKXBGQVGL-UHFFFAOYSA-M
MW224.30 g/mol
LogP-2.06
Rot. Bonds5

About sodium 3-(methyldisulfanyl)propane-1-sulfonate

sodium 3-(methyldisulfanyl)propane-1-sulfonate (PubChem CID 23676707) has the molecular formula C4H9NaO3S3 and a molecular weight of 224.30 g/mol. Its IUPAC name is sodium 3-(methyldisulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(methyldisulfanyl)propane-1-sulfonate
PubChem CID23676707
Molecular FormulaC4H9NaO3S3
Molecular Weight224.30 g/mol
Exact Mass223.96
IUPAC Namesodium 3-(methyldisulfanyl)propane-1-sulfonate
SMILESCSSCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O3S3.Na/c1-8-9-3-2-4-10(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyAFMAWOKXBGQVGL-UHFFFAOYSA-M
XLogP-2.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate
CID 161360607
4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
CID 71668597
tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
CID 140515309
disodium;decane-1,10-disulfonate
CID 87519177
propane-1,3-disulfonate;silver
CID 87079724
undecane-1,11-disulfonate
CID 23618255
lithium butane-1-sulfonate
CID 23684871
4-ethylsulfanylbutane-1-sulfonate
CID 140919022
sodium dodecane-1-sulfonate
CID 23665726
sodium;pentane-1-sulfonate;hydrate
CID 23693099
sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate
CID 175454154
aluminum tris(butane-1-sulfonate)
CID 158588198

Frequently Asked Questions

What is the IUPAC name of sodium 3-(methyldisulfanyl)propane-1-sulfonate?
The IUPAC name of sodium 3-(methyldisulfanyl)propane-1-sulfonate (CID 23676707) is sodium 3-(methyldisulfanyl)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(methyldisulfanyl)propane-1-sulfonate?
The canonical SMILES for sodium 3-(methyldisulfanyl)propane-1-sulfonate is CSSCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(methyldisulfanyl)propane-1-sulfonate?
The InChIKey is AFMAWOKXBGQVGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S3.Na/c1-8-9-3-2-4-10(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 3-(methyldisulfanyl)propane-1-sulfonate?
sodium 3-(methyldisulfanyl)propane-1-sulfonate has a molecular weight of 224.30 g/mol, XLogP of -2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(methyldisulfanyl)propane-1-sulfonate is sourced from PubChem (CID 23676707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).