sodium 2-sulfanylethanesulfonate

C2H5NaO3S2 — CID 23662354

IUPACsodium 2-sulfanylethanesulfonate
SMILESO=S(=O)([O-])CCS.[Na+]
InChIInChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1
InChIKeyXOGTZOOQQBDUSI-UHFFFAOYSA-M
MW164.18 g/mol
LogP-3.53
Rot. Bonds2

About sodium 2-sulfanylethanesulfonate

sodium 2-sulfanylethanesulfonate (PubChem CID 23662354) has the molecular formula C2H5NaO3S2 and a molecular weight of 164.18 g/mol. Its IUPAC name is sodium 2-sulfanylethanesulfonate.

Molecular Properties

Compound Namesodium 2-sulfanylethanesulfonate
PubChem CID23662354
Molecular FormulaC2H5NaO3S2
Molecular Weight164.18 g/mol
Exact Mass163.96
IUPAC Namesodium 2-sulfanylethanesulfonate
SMILESO=S(=O)([O-])CCS.[Na+]
InChIInChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1
InChIKeyXOGTZOOQQBDUSI-UHFFFAOYSA-M
XLogP-3.53
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-3.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mercaptoethanesulfonic acid
CID 598
Unithiol
CID 2724039
2-Mercaptoethanesulfonate
CID 4077
Sodium 1,2-Ethanedisulfonate
CID 79220
1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1)
CID 23672317
Sodium ethanesulphonate
CID 4192170
Ethanedisulfonate
CID 3647008
Sodium (ethanesulfonyl)sulfanide
CID 23677318
(2-Sulfonatoethyl)methanethiosulfonate
CID 23688468
3-Mercapto-1-propanesulfonate
CID 3248129
Sodium (2-sulfonatoethyl)methanethiosulfonate
CID 3509088
Mercapto ethane sulfonate
CID 21885715

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylethanesulfonate?
The IUPAC name of sodium 2-sulfanylethanesulfonate (CID 23662354) is sodium 2-sulfanylethanesulfonate.
What is the SMILES notation for sodium 2-sulfanylethanesulfonate?
The canonical SMILES for sodium 2-sulfanylethanesulfonate is O=S(=O)([O-])CCS.[Na+].
What is the InChIKey of sodium 2-sulfanylethanesulfonate?
The InChIKey is XOGTZOOQQBDUSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1.
What are the key properties of sodium 2-sulfanylethanesulfonate?
sodium 2-sulfanylethanesulfonate has a molecular weight of 164.18 g/mol, XLogP of -3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylethanesulfonate is sourced from PubChem (CID 23662354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).