3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one

C11H9NO2S2 — CID 6539158

IUPAC3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CSC1=S)c1ccccc1
InChIInChI=1S/C11H9NO2S2/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5H,6-7H2
InChIKeySOVSHRRQAQJMAW-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.73
Rot. Bonds3

About 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one

3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6539158) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6539158
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CSC1=S)c1ccccc1
InChIInChI=1S/C11H9NO2S2/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5H,6-7H2
InChIKeySOVSHRRQAQJMAW-UHFFFAOYSA-N
XLogP1.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
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-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6539158) is 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CN1C(=O)CSC1=S)c1ccccc1.
What is the InChIKey of 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SOVSHRRQAQJMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5H,6-7H2.
What are the key properties of 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 251.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6539158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).