lithium [(2S)-but-3-yn-2-yl] methanesulfonate

C5H7LiO3S — CID 177397190

IUPAClithium [(2S)-but-3-yn-2-yl] methanesulfonate
SMILES[C-]#C[C@H](C)OS(C)(=O)=O.[Li+]
InChIInChI=1S/C5H7O3S.Li/c1-4-5(2)8-9(3,6)7;/h5H,2-3H3;/q-1;+1/t5-;/m0./s1
InChIKeyHCWNTQDQZFLMGG-JEDNCBNOSA-N
MW154.12 g/mol
LogP-3.06
Rot. Bonds2

About lithium [(2S)-but-3-yn-2-yl] methanesulfonate

lithium [(2S)-but-3-yn-2-yl] methanesulfonate (PubChem CID 177397190) has the molecular formula C5H7LiO3S and a molecular weight of 154.12 g/mol. Its IUPAC name is lithium [(2S)-but-3-yn-2-yl] methanesulfonate.

Molecular Properties

Compound Namelithium [(2S)-but-3-yn-2-yl] methanesulfonate
PubChem CID177397190
Molecular FormulaC5H7LiO3S
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Namelithium [(2S)-but-3-yn-2-yl] methanesulfonate
SMILES[C-]#C[C@H](C)OS(C)(=O)=O.[Li+]
InChIInChI=1S/C5H7O3S.Li/c1-4-5(2)8-9(3,6)7;/h5H,2-3H3;/q-1;+1/t5-;/m0./s1
InChIKeyHCWNTQDQZFLMGG-JEDNCBNOSA-N
XLogP-3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium [(2S)-but-3-yn-2-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium [(2S)-but-3-yn-2-yl] methanesulfonate?
The IUPAC name of lithium [(2S)-but-3-yn-2-yl] methanesulfonate (CID 177397190) is lithium [(2S)-but-3-yn-2-yl] methanesulfonate.
What is the SMILES notation for lithium [(2S)-but-3-yn-2-yl] methanesulfonate?
The canonical SMILES for lithium [(2S)-but-3-yn-2-yl] methanesulfonate is [C-]#C[C@H](C)OS(C)(=O)=O.[Li+].
What is the InChIKey of lithium [(2S)-but-3-yn-2-yl] methanesulfonate?
The InChIKey is HCWNTQDQZFLMGG-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H7O3S.Li/c1-4-5(2)8-9(3,6)7;/h5H,2-3H3;/q-1;+1/t5-;/m0./s1.
What are the key properties of lithium [(2S)-but-3-yn-2-yl] methanesulfonate?
lithium [(2S)-but-3-yn-2-yl] methanesulfonate has a molecular weight of 154.12 g/mol, XLogP of -3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(2S)-but-3-yn-2-yl] methanesulfonate is sourced from PubChem (CID 177397190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).