lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate

C6H14LiN2O3PS2 — CID 23693547

IUPAClithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate
SMILESCNC(=S)CCNCCSP(=O)([O-])O.[Li+]
InChIInChI=1S/C6H15N2O3PS2.Li/c1-7-6(13)2-3-8-4-5-14-12(9,10)11;/h8H,2-5H2,1H3,(H,7,13)(H2,9,10,11);/q;+1/p-1
InChIKeyHNYXPKMKQIFPME-UHFFFAOYSA-M
MW264.24 g/mol
LogP-3.29
Rot. Bonds7

About lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate

lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate (PubChem CID 23693547) has the molecular formula C6H14LiN2O3PS2 and a molecular weight of 264.24 g/mol. Its IUPAC name is lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate.

Molecular Properties

Compound Namelithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate
PubChem CID23693547
Molecular FormulaC6H14LiN2O3PS2
Molecular Weight264.24 g/mol
Exact Mass264.03
IUPAC Namelithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate
SMILESCNC(=S)CCNCCSP(=O)([O-])O.[Li+]
InChIInChI=1S/C6H15N2O3PS2.Li/c1-7-6(13)2-3-8-4-5-14-12(9,10)11;/h8H,2-5H2,1H3,(H,7,13)(H2,9,10,11);/q;+1/p-1
InChIKeyHNYXPKMKQIFPME-UHFFFAOYSA-M
XLogP-3.29
TPSA84.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-3.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate
CID 171382657
2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid
CID 177119406
N-methyl-3-(2-methylsulfanylethylamino)propanamide
CID 63967095
3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate
CID 21116412
diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)
CID 131717707
N-cyclopropyl-3-(2-methylsulfanylethylamino)propanamide
CID 62352584
2-(ethylamino)ethylphosphonic acid
CID 12557409
3-(2-fluoroethylamino)-N-methylpropanamide
CID 80695832
trilithium;phosphoric acid;phosphate
CID 158468021
lithium;dihydrogen phosphate;dihydrate
CID 162740177
lithium;dihydrogen phosphate;hydrate
CID 162740181
dihydrogen phosphate;oxygen(2-);ytterbium(3+)
CID 158954698

Frequently Asked Questions

What is the IUPAC name of lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate?
The IUPAC name of lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate (CID 23693547) is lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate.
What is the SMILES notation for lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate?
The canonical SMILES for lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate is CNC(=S)CCNCCSP(=O)([O-])O.[Li+].
What is the InChIKey of lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate?
The InChIKey is HNYXPKMKQIFPME-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15N2O3PS2.Li/c1-7-6(13)2-3-8-4-5-14-12(9,10)11;/h8H,2-5H2,1H3,(H,7,13)(H2,9,10,11);/q;+1/p-1.
What are the key properties of lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate?
lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate has a molecular weight of 264.24 g/mol, XLogP of -3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate is sourced from PubChem (CID 23693547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).