2-ethoxycarbothioylsulfanylethanesulfonic acid

C5H10O4S3 — CID 14151324

IUPAC2-ethoxycarbothioylsulfanylethanesulfonic acid
SMILESCCOC(=S)SCCS(=O)(=O)O
InChIInChI=1S/C5H10O4S3/c1-2-9-5(10)11-3-4-12(6,7)8/h2-4H2,1H3,(H,6,7,8)
InChIKeyQHRIKJRWUTWQIA-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.93
Rot. Bonds4

About 2-ethoxycarbothioylsulfanylethanesulfonic acid

2-ethoxycarbothioylsulfanylethanesulfonic acid (PubChem CID 14151324) has the molecular formula C5H10O4S3 and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-ethoxycarbothioylsulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-ethoxycarbothioylsulfanylethanesulfonic acid
PubChem CID14151324
Molecular FormulaC5H10O4S3
Molecular Weight230.33 g/mol
Exact Mass229.97
IUPAC Name2-ethoxycarbothioylsulfanylethanesulfonic acid
SMILESCCOC(=S)SCCS(=O)(=O)O
InChIInChI=1S/C5H10O4S3/c1-2-9-5(10)11-3-4-12(6,7)8/h2-4H2,1H3,(H,6,7,8)
InChIKeyQHRIKJRWUTWQIA-UHFFFAOYSA-N
XLogP0.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethoxycarbothioylsulfanylethanesulfonic 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 2-ethoxycarbothioylsulfanylethanesulfonic acid?
The IUPAC name of 2-ethoxycarbothioylsulfanylethanesulfonic acid (CID 14151324) is 2-ethoxycarbothioylsulfanylethanesulfonic acid.
What is the SMILES notation for 2-ethoxycarbothioylsulfanylethanesulfonic acid?
The canonical SMILES for 2-ethoxycarbothioylsulfanylethanesulfonic acid is CCOC(=S)SCCS(=O)(=O)O.
What is the InChIKey of 2-ethoxycarbothioylsulfanylethanesulfonic acid?
The InChIKey is QHRIKJRWUTWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S3/c1-2-9-5(10)11-3-4-12(6,7)8/h2-4H2,1H3,(H,6,7,8).
What are the key properties of 2-ethoxycarbothioylsulfanylethanesulfonic acid?
2-ethoxycarbothioylsulfanylethanesulfonic acid has a molecular weight of 230.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbothioylsulfanylethanesulfonic acid is sourced from PubChem (CID 14151324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).