sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate

C5H11NaO3S3 — CID 175604151

IUPACsodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])CCSCCCS.[Na+]
InChIInChI=1S/C5H12O3S3.Na/c6-11(7,8)5-4-10-3-1-2-9;/h9H,1-5H2,(H,6,7,8);/q;+1/p-1
InChIKeyHEPKZJJUPGQCDH-UHFFFAOYSA-M
MW238.33 g/mol
LogP-2.41
Rot. Bonds6

About sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate

sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate (PubChem CID 175604151) has the molecular formula C5H11NaO3S3 and a molecular weight of 238.33 g/mol. Its IUPAC name is sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate
PubChem CID175604151
Molecular FormulaC5H11NaO3S3
Molecular Weight238.33 g/mol
Exact Mass237.98
IUPAC Namesodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])CCSCCCS.[Na+]
InChIInChI=1S/C5H12O3S3.Na/c6-11(7,8)5-4-10-3-1-2-9;/h9H,1-5H2,(H,6,7,8);/q;+1/p-1
InChIKeyHEPKZJJUPGQCDH-UHFFFAOYSA-M
XLogP-2.41
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

potassium 4-sulfanylbutane-1-sulfonate
CID 129019529
tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
CID 140515309
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
4-ethylsulfanylbutane-1-sulfonate
CID 140919022
disodium;decane-1,10-disulfonate
CID 87519177
dilithium;ethane-1,2-disulfonate
CID 87246309
carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate
CID 161360607
4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
CID 71668597
propane-1,3-disulfonate;silver
CID 87079724
undecane-1,11-disulfonate
CID 23618255
sodium 3-(methyldisulfanyl)propane-1-sulfonate
CID 23676707
2-(sulfanylmethylsulfanyl)ethanethiol;3-(sulfanylmethylsulfanyl)propane-1-thiol
CID 160544641

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate?
The IUPAC name of sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate (CID 175604151) is sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate.
What is the SMILES notation for sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate?
The canonical SMILES for sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate is O=S(=O)([O-])CCSCCCS.[Na+].
What is the InChIKey of sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate?
The InChIKey is HEPKZJJUPGQCDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S3.Na/c6-11(7,8)5-4-10-3-1-2-9;/h9H,1-5H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate?
sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate has a molecular weight of 238.33 g/mol, XLogP of -2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate is sourced from PubChem (CID 175604151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).