2-sulfanylethanesulfonic acid

C2H6O3S2 — CID 598

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IUPAC2-sulfanylethanesulfonic acid
SMILESO=S(=O)(O)CCS
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-N
MW142.20 g/mol
LogP-0.20
Rot. Bonds2

About 2-sulfanylethanesulfonic acid

2-sulfanylethanesulfonic acid (PubChem CID 598) has the molecular formula C2H6O3S2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-sulfanylethanesulfonic acid
PubChem CID598
Molecular FormulaC2H6O3S2
Molecular Weight142.20 g/mol
Exact Mass141.98
IUPAC Name2-sulfanylethanesulfonic acid
SMILESO=S(=O)(O)CCS
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-N
XLogP-0.20
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Mesna
CID 23662354
2-Mercaptoethanesulfonate
CID 4077
Ethanesulfonic acid
CID 11668
2,3-Dimercapto-1-Propanesulfonic Acid
CID 6321
1,2-Ethanedisulfonic Acid
CID 8032
2-propanesulfonic acid, 1,3-dimercapto-, sodium salt
CID 199176
1-Propanesulfonic acid, 3-mercapto-
CID 87206
Platinum(2+); 2-sulfanylethanesulfonic acid
CID 502212
Silver 2-sulfanylethanesulfonic acid
CID 502213
Ethane-1,1-disulfonic Acid
CID 182648
3-Mercapto-1-propanesulfonate
CID 3248129
Ethanesulfonothioic acid
CID 6912593

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethanesulfonic acid?
The IUPAC name of 2-sulfanylethanesulfonic acid (CID 598) is 2-sulfanylethanesulfonic acid.
What is the SMILES notation for 2-sulfanylethanesulfonic acid?
The canonical SMILES for 2-sulfanylethanesulfonic acid is O=S(=O)(O)CCS.
What is the InChIKey of 2-sulfanylethanesulfonic acid?
The InChIKey is ZNEWHQLOPFWXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5).
What are the key properties of 2-sulfanylethanesulfonic acid?
2-sulfanylethanesulfonic acid has a molecular weight of 142.20 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethanesulfonic acid is sourced from PubChem (CID 598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).