5-octan-2-ylidene-1,3-thiazolidine-2,4-dione

C11H17NO2S — CID 131864384

IUPAC5-octan-2-ylidene-1,3-thiazolidine-2,4-dione
SMILESCCCCCCC(C)=C1SC(=O)NC1=O
InChIInChI=1S/C11H17NO2S/c1-3-4-5-6-7-8(2)9-10(13)12-11(14)15-9/h3-7H2,1-2H3,(H,12,13,14)
InChIKeyRZHFLVJGRRQBMK-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.21
Rot. Bonds5

About 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione

5-octan-2-ylidene-1,3-thiazolidine-2,4-dione (PubChem CID 131864384) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-octan-2-ylidene-1,3-thiazolidine-2,4-dione
PubChem CID131864384
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name5-octan-2-ylidene-1,3-thiazolidine-2,4-dione
SMILESCCCCCCC(C)=C1SC(=O)NC1=O
InChIInChI=1S/C11H17NO2S/c1-3-4-5-6-7-8(2)9-10(13)12-11(14)15-9/h3-7H2,1-2H3,(H,12,13,14)
InChIKeyRZHFLVJGRRQBMK-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one
CID 90896354
nonan-2-ylidenecyclopropane
CID 11446546
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
heptan-2-ylidenecyclopropane
CID 123254975
undecan-2-ylidenecyclobutane
CID 123541607
8,9-dimethylhexadec-8-ene
CID 140717938
octan-2-one;platinum
CID 174910160

Frequently Asked Questions

What is the IUPAC name of 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione (CID 131864384) is 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione is CCCCCCC(C)=C1SC(=O)NC1=O.
What is the InChIKey of 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione?
The InChIKey is RZHFLVJGRRQBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-4-5-6-7-8(2)9-10(13)12-11(14)15-9/h3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione?
5-octan-2-ylidene-1,3-thiazolidine-2,4-dione has a molecular weight of 227.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octan-2-ylidene-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 131864384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).