4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one

C11H18ClNOS — CID 19884422

IUPAC4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one
SMILESCC(C)(C)CC(C)(C)n1scc(Cl)c1=O
InChIInChI=1S/C11H18ClNOS/c1-10(2,3)7-11(4,5)13-9(14)8(12)6-15-13/h6H,7H2,1-5H3
InChIKeyCNJYTSGDZSDJIO-UHFFFAOYSA-N
MW247.79 g/mol
LogP3.73
Rot. Bonds2

About 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one

4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one (PubChem CID 19884422) has the molecular formula C11H18ClNOS and a molecular weight of 247.79 g/mol. Its IUPAC name is 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one
PubChem CID19884422
Molecular FormulaC11H18ClNOS
Molecular Weight247.79 g/mol
Exact Mass247.08
IUPAC Name4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one
SMILESCC(C)(C)CC(C)(C)n1scc(Cl)c1=O
InChIInChI=1S/C11H18ClNOS/c1-10(2,3)7-11(4,5)13-9(14)8(12)6-15-13/h6H,7H2,1-5H3
InChIKeyCNJYTSGDZSDJIO-UHFFFAOYSA-N
XLogP3.73
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one?
The IUPAC name of 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one (CID 19884422) is 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one.
What is the SMILES notation for 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one?
The canonical SMILES for 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one is CC(C)(C)CC(C)(C)n1scc(Cl)c1=O.
What is the InChIKey of 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one?
The InChIKey is CNJYTSGDZSDJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNOS/c1-10(2,3)7-11(4,5)13-9(14)8(12)6-15-13/h6H,7H2,1-5H3.
What are the key properties of 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one?
4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one has a molecular weight of 247.79 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one is sourced from PubChem (CID 19884422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).