isothiocyanatophosphonous acid

CH2NO2PS — CID 154003233

IUPACisothiocyanatophosphonous acid
SMILESOP(O)N=C=S
InChIInChI=1S/CH2NO2PS/c3-5(4)2-1-6/h3-4H
InChIKeyXZOOKXVFPHUDOL-UHFFFAOYSA-N
MW123.07 g/mol
LogP0.30
Rot. Bonds1

About isothiocyanatophosphonous acid

isothiocyanatophosphonous acid (PubChem CID 154003233) has the molecular formula CH2NO2PS and a molecular weight of 123.07 g/mol. Its IUPAC name is isothiocyanatophosphonous acid.

Molecular Properties

Compound Nameisothiocyanatophosphonous acid
PubChem CID154003233
Molecular FormulaCH2NO2PS
Molecular Weight123.07 g/mol
Exact Mass122.95
IUPAC Nameisothiocyanatophosphonous acid
SMILESOP(O)N=C=S
InChIInChI=1S/CH2NO2PS/c3-5(4)2-1-6/h3-4H
InChIKeyXZOOKXVFPHUDOL-UHFFFAOYSA-N
XLogP0.30
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.07
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze isothiocyanatophosphonous 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 isothiocyanatophosphonous acid?
The IUPAC name of isothiocyanatophosphonous acid (CID 154003233) is isothiocyanatophosphonous acid.
What is the SMILES notation for isothiocyanatophosphonous acid?
The canonical SMILES for isothiocyanatophosphonous acid is OP(O)N=C=S.
What is the InChIKey of isothiocyanatophosphonous acid?
The InChIKey is XZOOKXVFPHUDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2NO2PS/c3-5(4)2-1-6/h3-4H.
What are the key properties of isothiocyanatophosphonous acid?
isothiocyanatophosphonous acid has a molecular weight of 123.07 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatophosphonous acid is sourced from PubChem (CID 154003233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).