disodium;hydrogen sulfate;isothiocyanate

CHNNa2O4S2 — CID 158966766

IUPACdisodium;hydrogen sulfate;isothiocyanate
SMILESO=S(=O)([O-])O.[N-]=C=S.[Na+].[Na+]
InChIInChI=1S/CNS.2Na.H2O4S/c2-1-3;;;1-5(2,3)4/h;;;(H2,1,2,3,4)/q-1;2*+1;/p-1
InChIKeyVAEHCDBVCXCOAO-UHFFFAOYSA-M
MW201.14 g/mol
LogP-6.33
Rot. Bonds

About disodium;hydrogen sulfate;isothiocyanate

disodium;hydrogen sulfate;isothiocyanate (PubChem CID 158966766) has the molecular formula CHNNa2O4S2 and a molecular weight of 201.14 g/mol. Its IUPAC name is disodium;hydrogen sulfate;isothiocyanate.

Molecular Properties

Compound Namedisodium;hydrogen sulfate;isothiocyanate
PubChem CID158966766
Molecular FormulaCHNNa2O4S2
Molecular Weight201.14 g/mol
Exact Mass200.91
IUPAC Namedisodium;hydrogen sulfate;isothiocyanate
SMILESO=S(=O)([O-])O.[N-]=C=S.[Na+].[Na+]
InChIInChI=1S/CNS.2Na.H2O4S/c2-1-3;;;1-5(2,3)4/h;;;(H2,1,2,3,4)/q-1;2*+1;/p-1
InChIKeyVAEHCDBVCXCOAO-UHFFFAOYSA-M
XLogP-6.33
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 5-6.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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tetrasodium;sulfuric acid;disulfate
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sodium;sulfuric acid;sulfate
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Frequently Asked Questions

What is the IUPAC name of disodium;hydrogen sulfate;isothiocyanate?
The IUPAC name of disodium;hydrogen sulfate;isothiocyanate (CID 158966766) is disodium;hydrogen sulfate;isothiocyanate.
What is the SMILES notation for disodium;hydrogen sulfate;isothiocyanate?
The canonical SMILES for disodium;hydrogen sulfate;isothiocyanate is O=S(=O)([O-])O.[N-]=C=S.[Na+].[Na+].
What is the InChIKey of disodium;hydrogen sulfate;isothiocyanate?
The InChIKey is VAEHCDBVCXCOAO-UHFFFAOYSA-M. The full InChI is InChI=1S/CNS.2Na.H2O4S/c2-1-3;;;1-5(2,3)4/h;;;(H2,1,2,3,4)/q-1;2*+1;/p-1.
What are the key properties of disodium;hydrogen sulfate;isothiocyanate?
disodium;hydrogen sulfate;isothiocyanate has a molecular weight of 201.14 g/mol, XLogP of -6.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydrogen sulfate;isothiocyanate is sourced from PubChem (CID 158966766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).