3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione

C9H13NO2S — CID 71323453

IUPAC3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
SMILESCC=CCN1C(=O)SC(C)(C)C1=O
InChIInChI=1S/C9H13NO2S/c1-4-5-6-10-7(11)9(2,3)13-8(10)12/h4-5H,6H2,1-3H3
InChIKeyCWUVKEONKZTLHE-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.04
Rot. Bonds2

About 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione

3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione (PubChem CID 71323453) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
PubChem CID71323453
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
SMILESCC=CCN1C(=O)SC(C)(C)C1=O
InChIInChI=1S/C9H13NO2S/c1-4-5-6-10-7(11)9(2,3)13-8(10)12/h4-5H,6H2,1-3H3
InChIKeyCWUVKEONKZTLHE-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione (CID 71323453) is 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione is CC=CCN1C(=O)SC(C)(C)C1=O.
What is the InChIKey of 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is CWUVKEONKZTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-5-6-10-7(11)9(2,3)13-8(10)12/h4-5H,6H2,1-3H3.
What are the key properties of 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione?
3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 199.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71323453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).