isothiocyanic acid;phosphoric acid

CH4NO4PS — CID 87093486

IUPACisothiocyanic acid;phosphoric acid
SMILESN=C=S.O=P(O)(O)O
InChIInChI=1S/CHNS.H3O4P/c2-1-3;1-5(2,3)4/h2H;(H3,1,2,3,4)
InChIKeyQHPTXJIGPSYGTC-UHFFFAOYSA-N
MW157.09 g/mol
LogP-0.26
Rot. Bonds

About isothiocyanic acid;phosphoric acid

isothiocyanic acid;phosphoric acid (PubChem CID 87093486) has the molecular formula CH4NO4PS and a molecular weight of 157.09 g/mol. Its IUPAC name is isothiocyanic acid;phosphoric acid.

Molecular Properties

Compound Nameisothiocyanic acid;phosphoric acid
PubChem CID87093486
Molecular FormulaCH4NO4PS
Molecular Weight157.09 g/mol
Exact Mass156.96
IUPAC Nameisothiocyanic acid;phosphoric acid
SMILESN=C=S.O=P(O)(O)O
InChIInChI=1S/CHNS.H3O4P/c2-1-3;1-5(2,3)4/h2H;(H3,1,2,3,4)
InChIKeyQHPTXJIGPSYGTC-UHFFFAOYSA-N
XLogP-0.26
TPSA101.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 isothiocyanic acid;phosphoric acid with MolForge

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

Launch Full Analysis

Related Compounds

isocyanic acid;phosphoric acid
CID 174655162
phosphoric acid;sulfanylidenemolybdenum;hydrate
CID 174493465
CID 172708818
CID 172708818
phosphoric acid;silane
CID 174967101
methane;phosphoric acid
CID 18515646
CID 159816390
CID 159816390
hydrogen peroxide;phosphoric acid
CID 18509931
iron;phosphoric acid
CID 174838016
cerium;phosphoric acid
CID 90659592
CID 173050648
CID 173050648
methane;phosphoric acid
CID 173400304
phosphane;phosphoric acid
CID 173160232

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;phosphoric acid?
The IUPAC name of isothiocyanic acid;phosphoric acid (CID 87093486) is isothiocyanic acid;phosphoric acid.
What is the SMILES notation for isothiocyanic acid;phosphoric acid?
The canonical SMILES for isothiocyanic acid;phosphoric acid is N=C=S.O=P(O)(O)O.
What is the InChIKey of isothiocyanic acid;phosphoric acid?
The InChIKey is QHPTXJIGPSYGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNS.H3O4P/c2-1-3;1-5(2,3)4/h2H;(H3,1,2,3,4).
What are the key properties of isothiocyanic acid;phosphoric acid?
isothiocyanic acid;phosphoric acid has a molecular weight of 157.09 g/mol, XLogP of -0.26, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;phosphoric acid is sourced from PubChem (CID 87093486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).