3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione

C9H14ClNO2S — CID 62228177

IUPAC3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CCCCCCCl
InChIInChI=1S/C9H14ClNO2S/c10-5-3-1-2-4-6-11-8(12)7-14-9(11)13/h1-7H2
InChIKeyQEPGBUHYWBEAOB-UHFFFAOYSA-N
MW235.74 g/mol
LogP2.48
Rot. Bonds6

About 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione

3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione (PubChem CID 62228177) has the molecular formula C9H14ClNO2S and a molecular weight of 235.74 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione
PubChem CID62228177
Molecular FormulaC9H14ClNO2S
Molecular Weight235.74 g/mol
Exact Mass235.04
IUPAC Name3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CCCCCCCl
InChIInChI=1S/C9H14ClNO2S/c10-5-3-1-2-4-6-11-8(12)7-14-9(11)13/h1-7H2
InChIKeyQEPGBUHYWBEAOB-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.74
LogP ≤ 52.48
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-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione (CID 62228177) is 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1CCCCCCCl.
What is the InChIKey of 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is QEPGBUHYWBEAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2S/c10-5-3-1-2-4-6-11-8(12)7-14-9(11)13/h1-7H2.
What are the key properties of 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione?
3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 235.74 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 62228177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).