5-butan-2-yl-1,3-thiazolidine-2,4-dione

C7H11NO2S — CID 71323449

IUPAC5-butan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCC(C)C1SC(=O)NC1=O
InChIInChI=1S/C7H11NO2S/c1-3-4(2)5-6(9)8-7(10)11-5/h4-5H,3H2,1-2H3,(H,8,9,10)
InChIKeyDQWXIXQFDILSFO-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.38
Rot. Bonds2

About 5-butan-2-yl-1,3-thiazolidine-2,4-dione

5-butan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 71323449) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 5-butan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-butan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID71323449
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name5-butan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCC(C)C1SC(=O)NC1=O
InChIInChI=1S/C7H11NO2S/c1-3-4(2)5-6(9)8-7(10)11-5/h4-5H,3H2,1-2H3,(H,8,9,10)
InChIKeyDQWXIXQFDILSFO-UHFFFAOYSA-N
XLogP1.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-butan-2-yl-1,3-thiazolidine-2,4-dione (CID 71323449) is 5-butan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-butan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-butan-2-yl-1,3-thiazolidine-2,4-dione is CCC(C)C1SC(=O)NC1=O.
What is the InChIKey of 5-butan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is DQWXIXQFDILSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-4(2)5-6(9)8-7(10)11-5/h4-5H,3H2,1-2H3,(H,8,9,10).
What are the key properties of 5-butan-2-yl-1,3-thiazolidine-2,4-dione?
5-butan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 173.24 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71323449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).