3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid

C6H9NO2S2 — CID 54317105

IUPAC3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1CSC(=S)N1
InChIInChI=1S/C6H9NO2S2/c8-5(9)2-1-4-3-11-6(10)7-4/h4H,1-3H2,(H,7,10)(H,8,9)
InChIKeySOZOANSZUNRUFF-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.84
Rot. Bonds3

About 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid

3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid (PubChem CID 54317105) has the molecular formula C6H9NO2S2 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid
PubChem CID54317105
Molecular FormulaC6H9NO2S2
Molecular Weight191.28 g/mol
Exact Mass191.01
IUPAC Name3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1CSC(=S)N1
InChIInChI=1S/C6H9NO2S2/c8-5(9)2-1-4-3-11-6(10)7-4/h4H,1-3H2,(H,7,10)(H,8,9)
InChIKeySOZOANSZUNRUFF-UHFFFAOYSA-N
XLogP0.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid?
The IUPAC name of 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid (CID 54317105) is 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid?
The canonical SMILES for 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid is O=C(O)CCC1CSC(=S)N1.
What is the InChIKey of 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid?
The InChIKey is SOZOANSZUNRUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S2/c8-5(9)2-1-4-3-11-6(10)7-4/h4H,1-3H2,(H,7,10)(H,8,9).
What are the key properties of 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid?
3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid has a molecular weight of 191.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid is sourced from PubChem (CID 54317105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).