lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid

C3H5LiNO6PS2 — CID 175302147

IUPAClithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid
SMILESO=C=NC(=O)C(=S)S.O=P(O)(O)O.[H-].[Li+]
InChIInChI=1S/C3HNO2S2.Li.H3O4P.H/c5-1-4-2(6)3(7)8;;1-5(2,3)4;/h(H,7,8);;(H3,1,2,3,4);/q;+1;;-1
InChIKeyYWXKUDGXKMUQIU-UHFFFAOYSA-N
MW253.12 g/mol
LogP-3.71
Rot. Bonds1

About lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid

lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid (PubChem CID 175302147) has the molecular formula C3H5LiNO6PS2 and a molecular weight of 253.12 g/mol. Its IUPAC name is lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid.

Molecular Properties

Compound Namelithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid
PubChem CID175302147
Molecular FormulaC3H5LiNO6PS2
Molecular Weight253.12 g/mol
Exact Mass252.95
IUPAC Namelithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid
SMILESO=C=NC(=O)C(=S)S.O=P(O)(O)O.[H-].[Li+]
InChIInChI=1S/C3HNO2S2.Li.H3O4P.H/c5-1-4-2(6)3(7)8;;1-5(2,3)4;/h(H,7,8);;(H3,1,2,3,4);/q;+1;;-1
InChIKeyYWXKUDGXKMUQIU-UHFFFAOYSA-N
XLogP-3.71
TPSA124.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 5-3.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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sodium;hydride;phosphoric acid;hexahydrochloride
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Frequently Asked Questions

What is the IUPAC name of lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid?
The IUPAC name of lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid (CID 175302147) is lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid.
What is the SMILES notation for lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid?
The canonical SMILES for lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid is O=C=NC(=O)C(=S)S.O=P(O)(O)O.[H-].[Li+].
What is the InChIKey of lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid?
The InChIKey is YWXKUDGXKMUQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HNO2S2.Li.H3O4P.H/c5-1-4-2(6)3(7)8;;1-5(2,3)4;/h(H,7,8);;(H3,1,2,3,4);/q;+1;;-1.
What are the key properties of lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid?
lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid has a molecular weight of 253.12 g/mol, XLogP of -3.71, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid is sourced from PubChem (CID 175302147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).