3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one

C12H19NO2S — CID 116747467

IUPAC3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H19NO2S/c1-5-12(6-2,15-4)11(14)7-10-8-16-9(3)13-10/h8H,5-7H2,1-4H3
InChIKeyZCVJMOFBEVGVBH-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.77
Rot. Bonds6

About 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one

3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one (PubChem CID 116747467) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
PubChem CID116747467
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H19NO2S/c1-5-12(6-2,15-4)11(14)7-10-8-16-9(3)13-10/h8H,5-7H2,1-4H3
InChIKeyZCVJMOFBEVGVBH-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
The IUPAC name of 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one (CID 116747467) is 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one.
What is the SMILES notation for 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
The canonical SMILES for 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one is CCC(CC)(OC)C(=O)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
The InChIKey is ZCVJMOFBEVGVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-12(6-2,15-4)11(14)7-10-8-16-9(3)13-10/h8H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one has a molecular weight of 241.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one is sourced from PubChem (CID 116747467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).