dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate

C11H14Li2NO3PS2 — CID 162659532

IUPACdilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate
SMILESCSCC[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C11H16NO3PS2.2Li/c1-18-8-7-10(11(13)14)12-16(15,17)9-5-3-2-4-6-9;;/h2-6,10H,7-8H2,1H3,(H,13,14)(H2,12,15,17);;/q;2*+1/p-2/t10-,16?;;/m0../s1
InChIKeyMZRLAMUVIBVQMM-XUERHAGNSA-L
MW317.23 g/mol
LogP-6.55
Rot. Bonds7

About dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate

dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate (PubChem CID 162659532) has the molecular formula C11H14Li2NO3PS2 and a molecular weight of 317.23 g/mol. Its IUPAC name is dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate.

Molecular Properties

Compound Namedilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate
PubChem CID162659532
Molecular FormulaC11H14Li2NO3PS2
Molecular Weight317.23 g/mol
Exact Mass317.05
IUPAC Namedilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate
SMILESCSCC[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C11H16NO3PS2.2Li/c1-18-8-7-10(11(13)14)12-16(15,17)9-5-3-2-4-6-9;;/h2-6,10H,7-8H2,1H3,(H,13,14)(H2,12,15,17);;/q;2*+1/p-2/t10-,16?;;/m0../s1
InChIKeyMZRLAMUVIBVQMM-XUERHAGNSA-L
XLogP-6.55
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 5-6.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate?
The IUPAC name of dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate (CID 162659532) is dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate.
What is the SMILES notation for dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate?
The canonical SMILES for dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate is CSCC[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate?
The InChIKey is MZRLAMUVIBVQMM-XUERHAGNSA-L. The full InChI is InChI=1S/C11H16NO3PS2.2Li/c1-18-8-7-10(11(13)14)12-16(15,17)9-5-3-2-4-6-9;;/h2-6,10H,7-8H2,1H3,(H,13,14)(H2,12,15,17);;/q;2*+1/p-2/t10-,16?;;/m0../s1.
What are the key properties of dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate?
dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate has a molecular weight of 317.23 g/mol, XLogP of -6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(2S)-4-methylsulfanyl-2-[[oxido(phenyl)phosphinothioyl]amino]butanoate is sourced from PubChem (CID 162659532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).