sulfuryl dichloride isocyanate

CCl2NO3S- — CID 20568192

IUPACsulfuryl dichloride isocyanate
SMILESO=S(=O)(Cl)Cl.[N-]=C=O
InChIInChI=1S/CNO.Cl2O2S/c2-1-3;1-5(2,3)4/q-1;
InChIKeySGFDZUVWKODWIB-UHFFFAOYSA-N
MW176.99 g/mol
LogP0.60
Rot. Bonds

About sulfuryl dichloride isocyanate

sulfuryl dichloride isocyanate (PubChem CID 20568192) has the molecular formula CCl2NO3S- and a molecular weight of 176.99 g/mol. Its IUPAC name is sulfuryl dichloride isocyanate.

Molecular Properties

Compound Namesulfuryl dichloride isocyanate
PubChem CID20568192
Molecular FormulaCCl2NO3S-
Molecular Weight176.99 g/mol
Exact Mass175.90
IUPAC Namesulfuryl dichloride isocyanate
SMILESO=S(=O)(Cl)Cl.[N-]=C=O
InChIInChI=1S/CNO.Cl2O2S/c2-1-3;1-5(2,3)4/q-1;
InChIKeySGFDZUVWKODWIB-UHFFFAOYSA-N
XLogP0.60
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.99
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze sulfuryl dichloride isocyanate 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 sulfuryl dichloride isocyanate?
The IUPAC name of sulfuryl dichloride isocyanate (CID 20568192) is sulfuryl dichloride isocyanate.
What is the SMILES notation for sulfuryl dichloride isocyanate?
The canonical SMILES for sulfuryl dichloride isocyanate is O=S(=O)(Cl)Cl.[N-]=C=O.
What is the InChIKey of sulfuryl dichloride isocyanate?
The InChIKey is SGFDZUVWKODWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/CNO.Cl2O2S/c2-1-3;1-5(2,3)4/q-1;.
What are the key properties of sulfuryl dichloride isocyanate?
sulfuryl dichloride isocyanate has a molecular weight of 176.99 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuryl dichloride isocyanate is sourced from PubChem (CID 20568192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).