5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione

C8H9NO2S — CID 118187718

IUPAC5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione
SMILESC#CC[C@H](C)C1SC(=O)NC1=O
InChIInChI=1S/C8H9NO2S/c1-3-4-5(2)6-7(10)9-8(11)12-6/h1,5-6H,4H2,2H3,(H,9,10,11)/t5-,6?/m0/s1
InChIKeyIXCSMDABRLDPCP-ZBHICJROSA-N
MW183.23 g/mol
LogP1.00
Rot. Bonds2

About 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione

5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 118187718) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione
PubChem CID118187718
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione
SMILESC#CC[C@H](C)C1SC(=O)NC1=O
InChIInChI=1S/C8H9NO2S/c1-3-4-5(2)6-7(10)9-8(11)12-6/h1,5-6H,4H2,2H3,(H,9,10,11)/t5-,6?/m0/s1
InChIKeyIXCSMDABRLDPCP-ZBHICJROSA-N
XLogP1.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Pent-4-ynyl-1,3-thiazolidine-2,4-dione
CID 91619235
5-(4-Methylpentan-2-yl)-1,3-thiazolidine-2,4-dione
CID 11333138
5-(2-Methylpropyl)-1,3-thiazolidine-2,4-dione
CID 21358844
5-(Butan-2-yl)-1,3-thiazolidine-2,4-dione
CID 71323449
5-Pent-4-yn-2-yl-1,3-thiazolidine-2,4-dione
CID 118187692
5-[(2R)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione
CID 118187753
5-(2-Methylbutan-2-yl)-1,3-thiazolidine-2,4-dione
CID 129017003
Ethane;5-propyl-1,3-thiazolidine-2,4-dione
CID 142901565
5-But-3-ynyl-1,3-thiazolidine-2,4-dione
CID 144561886
Ethane;5-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 169243968

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione (CID 118187718) is 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione is C#CC[C@H](C)C1SC(=O)NC1=O.
What is the InChIKey of 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IXCSMDABRLDPCP-ZBHICJROSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-3-4-5(2)6-7(10)9-8(11)12-6/h1,5-6H,4H2,2H3,(H,9,10,11)/t5-,6?/m0/s1.
What are the key properties of 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione?
5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 183.23 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-pent-4-yn-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118187718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).