dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate

C12H16Li2NO3PS — CID 162645496

IUPACdilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate
SMILESCC(C)C[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C12H18NO3PS.2Li/c1-9(2)8-11(12(14)15)13-17(16,18)10-6-4-3-5-7-10;;/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H2,13,16,18);;/q;2*+1/p-2/t11-,17?;;/m0../s1
InChIKeyTWRIAOGNQASAJY-VIDJJZNNSA-L
MW299.19 g/mol
LogP-6.26
Rot. Bonds6

About dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate

dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate (PubChem CID 162645496) has the molecular formula C12H16Li2NO3PS and a molecular weight of 299.19 g/mol. Its IUPAC name is dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate.

Molecular Properties

Compound Namedilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate
PubChem CID162645496
Molecular FormulaC12H16Li2NO3PS
Molecular Weight299.19 g/mol
Exact Mass299.09
IUPAC Namedilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate
SMILESCC(C)C[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C12H18NO3PS.2Li/c1-9(2)8-11(12(14)15)13-17(16,18)10-6-4-3-5-7-10;;/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H2,13,16,18);;/q;2*+1/p-2/t11-,17?;;/m0../s1
InChIKeyTWRIAOGNQASAJY-VIDJJZNNSA-L
XLogP-6.26
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 5-6.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate?
The IUPAC name of dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate (CID 162645496) is dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate.
What is the SMILES notation for dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate?
The canonical SMILES for dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate is CC(C)C[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate?
The InChIKey is TWRIAOGNQASAJY-VIDJJZNNSA-L. The full InChI is InChI=1S/C12H18NO3PS.2Li/c1-9(2)8-11(12(14)15)13-17(16,18)10-6-4-3-5-7-10;;/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H2,13,16,18);;/q;2*+1/p-2/t11-,17?;;/m0../s1.
What are the key properties of dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate?
dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate has a molecular weight of 299.19 g/mol, XLogP of -6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(2S)-4-methyl-2-[[oxido(phenyl)phosphinothioyl]amino]pentanoate is sourced from PubChem (CID 162645496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).