4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one

C8H11NOS — CID 68774091

IUPAC4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one
SMILESCC#CCC1NC(=O)SC1C
InChIInChI=1S/C8H11NOS/c1-3-4-5-7-6(2)11-8(10)9-7/h6-7H,5H2,1-2H3,(H,9,10)
InChIKeyFEAGEWZQATXNDU-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.61
Rot. Bonds1

About 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one

4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one (PubChem CID 68774091) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one
PubChem CID68774091
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one
SMILESCC#CCC1NC(=O)SC1C
InChIInChI=1S/C8H11NOS/c1-3-4-5-7-6(2)11-8(10)9-7/h6-7H,5H2,1-2H3,(H,9,10)
InChIKeyFEAGEWZQATXNDU-UHFFFAOYSA-N
XLogP1.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one?
The IUPAC name of 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one (CID 68774091) is 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one?
The canonical SMILES for 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one is CC#CCC1NC(=O)SC1C.
What is the InChIKey of 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one?
The InChIKey is FEAGEWZQATXNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-3-4-5-7-6(2)11-8(10)9-7/h6-7H,5H2,1-2H3,(H,9,10).
What are the key properties of 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one?
4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one has a molecular weight of 169.25 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 68774091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).