5-pent-4-ynyl-1,3-thiazolidine-2,4-dione

C8H9NO2S — CID 91619235

IUPAC5-pent-4-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCCCC1SC(=O)NC1=O
InChIInChI=1S/C8H9NO2S/c1-2-3-4-5-6-7(10)9-8(11)12-6/h1,6H,3-5H2,(H,9,10,11)
InChIKeyVCNBAQDJKBJRIQ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.14
Rot. Bonds3

About 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione

5-pent-4-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 91619235) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-pent-4-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID91619235
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name5-pent-4-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCCCC1SC(=O)NC1=O
InChIInChI=1S/C8H9NO2S/c1-2-3-4-5-6-7(10)9-8(11)12-6/h1,6H,3-5H2,(H,9,10,11)
InChIKeyVCNBAQDJKBJRIQ-UHFFFAOYSA-N
XLogP1.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione (CID 91619235) is 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione is C#CCCCC1SC(=O)NC1=O.
What is the InChIKey of 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is VCNBAQDJKBJRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-3-4-5-6-7(10)9-8(11)12-6/h1,6H,3-5H2,(H,9,10,11).
What are the key properties of 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione?
5-pent-4-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 183.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pent-4-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91619235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).