2-sulfanylethanesulfonate

C2H5O3S2- — CID 4077

IUPAC2-sulfanylethanesulfonate
SMILESO=S(=O)([O-])CCS
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-M
MW141.19 g/mol
LogP-0.54
Rot. Bonds2

About 2-sulfanylethanesulfonate

2-sulfanylethanesulfonate (PubChem CID 4077) has the molecular formula C2H5O3S2- and a molecular weight of 141.19 g/mol. Its IUPAC name is 2-sulfanylethanesulfonate.

Molecular Properties

Compound Name2-sulfanylethanesulfonate
PubChem CID4077
Molecular FormulaC2H5O3S2-
Molecular Weight141.19 g/mol
Exact Mass140.97
IUPAC Name2-sulfanylethanesulfonate
SMILESO=S(=O)([O-])CCS
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-M
XLogP-0.54
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 5-0.54
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

Mesna
CID 23662354
Mercaptoethanesulfonic acid
CID 598
Unithiol
CID 2724039
1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1)
CID 23672317
Ethanesulfonate
CID 3717105
Ethanedisulfonate
CID 3647008
1-Methylsulfanylsulfonylethane
CID 485593
1,2-Ethanedisulfonic acid, calcium salt (1:1)
CID 201029
1,2-ethanedisulfonic acid magnesium salt
CID 44630278
3-Mercapto-1-propanesulfonate
CID 3248129
Platinum(2+); 2-sulfanylethanesulfonic acid
CID 502212
CID 7567277
CID 7567277

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethanesulfonate?
The IUPAC name of 2-sulfanylethanesulfonate (CID 4077) is 2-sulfanylethanesulfonate.
What is the SMILES notation for 2-sulfanylethanesulfonate?
The canonical SMILES for 2-sulfanylethanesulfonate is O=S(=O)([O-])CCS.
What is the InChIKey of 2-sulfanylethanesulfonate?
The InChIKey is ZNEWHQLOPFWXOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1.
What are the key properties of 2-sulfanylethanesulfonate?
2-sulfanylethanesulfonate has a molecular weight of 141.19 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethanesulfonate is sourced from PubChem (CID 4077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).