3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one

C12H19NO2S — CID 116709921

IUPAC3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nccs1)C(C)(C)C
InChIInChI=1S/C12H19NO2S/c1-5-15-11(12(2,3)4)9(14)8-10-13-6-7-16-10/h6-7,11H,5,8H2,1-4H3
InChIKeyOMJFGVDUUVCAKU-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.71
Rot. Bonds5

About 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one

3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one (PubChem CID 116709921) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one.

Molecular Properties

Compound Name3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one
PubChem CID116709921
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one
SMILESCCOC(C(=O)Cc1nccs1)C(C)(C)C
InChIInChI=1S/C12H19NO2S/c1-5-15-11(12(2,3)4)9(14)8-10-13-6-7-16-10/h6-7,11H,5,8H2,1-4H3
InChIKeyOMJFGVDUUVCAKU-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710029
4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one
CID 115786460
1-propan-2-yloxy-3-(1,3-thiazol-2-yl)propan-2-one
CID 105118060
3-ethyl-3-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103447076
4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379
1-(1,3-thiazol-2-yl)pentan-2-one
CID 63199328
6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
CID 58474334
1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate
CID 68640764
1-(1,3-thiazol-2-yl)pentan-3-one
CID 58326627
3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one
CID 123919714
2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
CID 82820922
5-methoxy-1-(1,3-thiazol-2-yl)hexan-2-one
CID 105118111

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one?
The IUPAC name of 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one (CID 116709921) is 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one.
What is the SMILES notation for 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one?
The canonical SMILES for 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one is CCOC(C(=O)Cc1nccs1)C(C)(C)C.
What is the InChIKey of 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one?
The InChIKey is OMJFGVDUUVCAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-15-11(12(2,3)4)9(14)8-10-13-6-7-16-10/h6-7,11H,5,8H2,1-4H3.
What are the key properties of 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one?
3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one has a molecular weight of 241.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one is sourced from PubChem (CID 116709921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).