iodo 2-sulfanylacetate

C2H3IO2S — CID 88672332

IUPACiodo 2-sulfanylacetate
SMILESO=C(CS)OI
InChIInChI=1S/C2H3IO2S/c3-5-2(4)1-6/h6H,1H2
InChIKeySHIWFDQCNIOMKR-UHFFFAOYSA-N
MW218.01 g/mol
LogP0.81
Rot. Bonds1

About iodo 2-sulfanylacetate

iodo 2-sulfanylacetate (PubChem CID 88672332) has the molecular formula C2H3IO2S and a molecular weight of 218.01 g/mol. Its IUPAC name is iodo 2-sulfanylacetate.

Molecular Properties

Compound Nameiodo 2-sulfanylacetate
PubChem CID88672332
Molecular FormulaC2H3IO2S
Molecular Weight218.01 g/mol
Exact Mass217.89
IUPAC Nameiodo 2-sulfanylacetate
SMILESO=C(CS)OI
InChIInChI=1S/C2H3IO2S/c3-5-2(4)1-6/h6H,1H2
InChIKeySHIWFDQCNIOMKR-UHFFFAOYSA-N
XLogP0.81
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iodo 2-sulfanylacetate 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 iodo 2-sulfanylacetate?
The IUPAC name of iodo 2-sulfanylacetate (CID 88672332) is iodo 2-sulfanylacetate.
What is the SMILES notation for iodo 2-sulfanylacetate?
The canonical SMILES for iodo 2-sulfanylacetate is O=C(CS)OI.
What is the InChIKey of iodo 2-sulfanylacetate?
The InChIKey is SHIWFDQCNIOMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3IO2S/c3-5-2(4)1-6/h6H,1H2.
What are the key properties of iodo 2-sulfanylacetate?
iodo 2-sulfanylacetate has a molecular weight of 218.01 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-sulfanylacetate is sourced from PubChem (CID 88672332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).