3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one

C11H18ClNOS — CID 63312909

IUPAC3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCCCCl)c1C
InChIInChI=1S/C11H18ClNOS/c1-9-10(2)15-11(14)13(9)8-6-4-3-5-7-12/h3-8H2,1-2H3
InChIKeyIMADZHPFVIROOL-UHFFFAOYSA-N
MW247.79 g/mol
LogP3.33
Rot. Bonds6

About 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one

3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63312909) has the molecular formula C11H18ClNOS and a molecular weight of 247.79 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63312909
Molecular FormulaC11H18ClNOS
Molecular Weight247.79 g/mol
Exact Mass247.08
IUPAC Name3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCCCCl)c1C
InChIInChI=1S/C11H18ClNOS/c1-9-10(2)15-11(14)13(9)8-6-4-3-5-7-12/h3-8H2,1-2H3
InChIKeyIMADZHPFVIROOL-UHFFFAOYSA-N
XLogP3.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 53.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one (CID 63312909) is 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(CCCCCCCl)c1C.
What is the InChIKey of 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is IMADZHPFVIROOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNOS/c1-9-10(2)15-11(14)13(9)8-6-4-3-5-7-12/h3-8H2,1-2H3.
What are the key properties of 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one?
3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 247.79 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63312909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).