3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

C8H11NO3S2 — CID 2787434

IUPAC3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)CSC1=S
InChIInChI=1S/C8H11NO3S2/c1-4(2)6(7(11)12)9-5(10)3-14-8(9)13/h4,6H,3H2,1-2H3,(H,11,12)
InChIKeyCAFMKIQOSYUXLI-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.96
Rot. Bonds3

About 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (PubChem CID 2787434) has the molecular formula C8H11NO3S2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
PubChem CID2787434
Molecular FormulaC8H11NO3S2
Molecular Weight233.31 g/mol
Exact Mass233.02
IUPAC Name3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)CSC1=S
InChIInChI=1S/C8H11NO3S2/c1-4(2)6(7(11)12)9-5(10)3-14-8(9)13/h4,6H,3H2,1-2H3,(H,11,12)
InChIKeyCAFMKIQOSYUXLI-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid (CID 2787434) is 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is CC(C)C(C(=O)O)N1C(=O)CSC1=S.
What is the InChIKey of 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
The InChIKey is CAFMKIQOSYUXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S2/c1-4(2)6(7(11)12)9-5(10)3-14-8(9)13/h4,6H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid?
3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid has a molecular weight of 233.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid is sourced from PubChem (CID 2787434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).