1-sulfanylethanesulfonic acid

C2H6O3S2 — CID 14673438

IUPAC1-sulfanylethanesulfonic acid
SMILESCC(S)S(=O)(=O)O
InChIInChI=1S/C2H6O3S2/c1-2(6)7(3,4)5/h2,6H,1H3,(H,3,4,5)
InChIKeyFBJAGEQLOUPXHL-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.15
Rot. Bonds1

About 1-sulfanylethanesulfonic acid

1-sulfanylethanesulfonic acid (PubChem CID 14673438) has the molecular formula C2H6O3S2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name1-sulfanylethanesulfonic acid
PubChem CID14673438
Molecular FormulaC2H6O3S2
Molecular Weight142.20 g/mol
Exact Mass141.98
IUPAC Name1-sulfanylethanesulfonic acid
SMILESCC(S)S(=O)(=O)O
InChIInChI=1S/C2H6O3S2/c1-2(6)7(3,4)5/h2,6H,1H3,(H,3,4,5)
InChIKeyFBJAGEQLOUPXHL-UHFFFAOYSA-N
XLogP0.15
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.15
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'}

Analyze 1-sulfanylethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylethanesulfonic acid?
The IUPAC name of 1-sulfanylethanesulfonic acid (CID 14673438) is 1-sulfanylethanesulfonic acid.
What is the SMILES notation for 1-sulfanylethanesulfonic acid?
The canonical SMILES for 1-sulfanylethanesulfonic acid is CC(S)S(=O)(=O)O.
What is the InChIKey of 1-sulfanylethanesulfonic acid?
The InChIKey is FBJAGEQLOUPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S2/c1-2(6)7(3,4)5/h2,6H,1H3,(H,3,4,5).
What are the key properties of 1-sulfanylethanesulfonic acid?
1-sulfanylethanesulfonic acid has a molecular weight of 142.20 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethanesulfonic acid is sourced from PubChem (CID 14673438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).