lithium 3-(methylamino)propane-1-sulfonate

C4H10LiNO3S — CID 118522959

IUPAClithium 3-(methylamino)propane-1-sulfonate
SMILESCNCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C4H11NO3S.Li/c1-5-3-2-4-9(6,7)8;/h5H,2-4H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyKYZRGYWAPHZKTR-UHFFFAOYSA-M
MW159.14 g/mol
LogP-3.85
Rot. Bonds4

About lithium 3-(methylamino)propane-1-sulfonate

lithium 3-(methylamino)propane-1-sulfonate (PubChem CID 118522959) has the molecular formula C4H10LiNO3S and a molecular weight of 159.14 g/mol. Its IUPAC name is lithium 3-(methylamino)propane-1-sulfonate.

Molecular Properties

Compound Namelithium 3-(methylamino)propane-1-sulfonate
PubChem CID118522959
Molecular FormulaC4H10LiNO3S
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namelithium 3-(methylamino)propane-1-sulfonate
SMILESCNCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C4H11NO3S.Li/c1-5-3-2-4-9(6,7)8;/h5H,2-4H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyKYZRGYWAPHZKTR-UHFFFAOYSA-M
XLogP-3.85
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-3.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-(methylamino)propane-1-sulfonate?
The IUPAC name of lithium 3-(methylamino)propane-1-sulfonate (CID 118522959) is lithium 3-(methylamino)propane-1-sulfonate.
What is the SMILES notation for lithium 3-(methylamino)propane-1-sulfonate?
The canonical SMILES for lithium 3-(methylamino)propane-1-sulfonate is CNCCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 3-(methylamino)propane-1-sulfonate?
The InChIKey is KYZRGYWAPHZKTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11NO3S.Li/c1-5-3-2-4-9(6,7)8;/h5H,2-4H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of lithium 3-(methylamino)propane-1-sulfonate?
lithium 3-(methylamino)propane-1-sulfonate has a molecular weight of 159.14 g/mol, XLogP of -3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(methylamino)propane-1-sulfonate is sourced from PubChem (CID 118522959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).