3-(9-bromononyl)-1,3-thiazolidine-2,4-dione

C12H20BrNO2S — CID 105343066

IUPAC3-(9-bromononyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CCCCCCCCCBr
InChIInChI=1S/C12H20BrNO2S/c13-8-6-4-2-1-3-5-7-9-14-11(15)10-17-12(14)16/h1-10H2
InChIKeyXHORSRIRKZRIHD-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.81
Rot. Bonds9

About 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione

3-(9-bromononyl)-1,3-thiazolidine-2,4-dione (PubChem CID 105343066) has the molecular formula C12H20BrNO2S and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(9-bromononyl)-1,3-thiazolidine-2,4-dione
PubChem CID105343066
Molecular FormulaC12H20BrNO2S
Molecular Weight322.27 g/mol
Exact Mass321.04
IUPAC Name3-(9-bromononyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CCCCCCCCCBr
InChIInChI=1S/C12H20BrNO2S/c13-8-6-4-2-1-3-5-7-9-14-11(15)10-17-12(14)16/h1-10H2
InChIKeyXHORSRIRKZRIHD-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione (CID 105343066) is 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1CCCCCCCCCBr.
What is the InChIKey of 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XHORSRIRKZRIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S/c13-8-6-4-2-1-3-5-7-9-14-11(15)10-17-12(14)16/h1-10H2.
What are the key properties of 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione?
3-(9-bromononyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 322.27 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromononyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 105343066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).