lithium 5-methyl-4-oxohex-5-enethioate

C7H9LiO2S — CID 122611503

IUPAClithium 5-methyl-4-oxohex-5-enethioate
SMILESC=C(C)C(=O)CCC([O-])=S.[Li+]
InChIInChI=1S/C7H10O2S.Li/c1-5(2)6(8)3-4-7(9)10;/h1,3-4H2,2H3,(H,9,10);/q;+1/p-1
InChIKeyLZAMROZFYRBUIN-UHFFFAOYSA-M
MW164.15 g/mol
LogP-2.40
Rot. Bonds4

About lithium 5-methyl-4-oxohex-5-enethioate

lithium 5-methyl-4-oxohex-5-enethioate (PubChem CID 122611503) has the molecular formula C7H9LiO2S and a molecular weight of 164.15 g/mol. Its IUPAC name is lithium 5-methyl-4-oxohex-5-enethioate.

Molecular Properties

Compound Namelithium 5-methyl-4-oxohex-5-enethioate
PubChem CID122611503
Molecular FormulaC7H9LiO2S
Molecular Weight164.15 g/mol
Exact Mass164.05
IUPAC Namelithium 5-methyl-4-oxohex-5-enethioate
SMILESC=C(C)C(=O)CCC([O-])=S.[Li+]
InChIInChI=1S/C7H10O2S.Li/c1-5(2)6(8)3-4-7(9)10;/h1,3-4H2,2H3,(H,9,10);/q;+1/p-1
InChIKeyLZAMROZFYRBUIN-UHFFFAOYSA-M
XLogP-2.40
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze lithium 5-methyl-4-oxohex-5-enethioate 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 5-methyl-4-oxohex-5-enethioate?
The IUPAC name of lithium 5-methyl-4-oxohex-5-enethioate (CID 122611503) is lithium 5-methyl-4-oxohex-5-enethioate.
What is the SMILES notation for lithium 5-methyl-4-oxohex-5-enethioate?
The canonical SMILES for lithium 5-methyl-4-oxohex-5-enethioate is C=C(C)C(=O)CCC([O-])=S.[Li+].
What is the InChIKey of lithium 5-methyl-4-oxohex-5-enethioate?
The InChIKey is LZAMROZFYRBUIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O2S.Li/c1-5(2)6(8)3-4-7(9)10;/h1,3-4H2,2H3,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 5-methyl-4-oxohex-5-enethioate?
lithium 5-methyl-4-oxohex-5-enethioate has a molecular weight of 164.15 g/mol, XLogP of -2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-methyl-4-oxohex-5-enethioate is sourced from PubChem (CID 122611503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).