lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate

C4H3LiO2S — CID 134975937

IUPAClithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
SMILESCOC(=O)C#C[S-].[Li+]
InChIInChI=1S/C4H4O2S.Li/c1-6-4(5)2-3-7;/h7H,1H3;/q;+1/p-1
InChIKeyVJPXZWPSUQKTGV-UHFFFAOYSA-M
MW122.07 g/mol
LogP-3.33
Rot. Bonds

About lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate

lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate (PubChem CID 134975937) has the molecular formula C4H3LiO2S and a molecular weight of 122.07 g/mol. Its IUPAC name is lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate.

Molecular Properties

Compound Namelithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
PubChem CID134975937
Molecular FormulaC4H3LiO2S
Molecular Weight122.07 g/mol
Exact Mass122.00
IUPAC Namelithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
SMILESCOC(=O)C#C[S-].[Li+]
InChIInChI=1S/C4H4O2S.Li/c1-6-4(5)2-3-7;/h7H,1H3;/q;+1/p-1
InChIKeyVJPXZWPSUQKTGV-UHFFFAOYSA-M
XLogP-3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.07
LogP ≤ 5-3.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate?
The IUPAC name of lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate (CID 134975937) is lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate.
What is the SMILES notation for lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate?
The canonical SMILES for lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate is COC(=O)C#C[S-].[Li+].
What is the InChIKey of lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate?
The InChIKey is VJPXZWPSUQKTGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4O2S.Li/c1-6-4(5)2-3-7;/h7H,1H3;/q;+1/p-1.
What are the key properties of lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate?
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate has a molecular weight of 122.07 g/mol, XLogP of -3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate is sourced from PubChem (CID 134975937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).