2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one

C11H15NOS — CID 91571440

IUPAC2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
SMILESC=CCCC(C)C(=O)c1csc(C)n1
InChIInChI=1S/C11H15NOS/c1-4-5-6-8(2)11(13)10-7-14-9(3)12-10/h4,7-8H,1,5-6H2,2-3H3
InChIKeyKRPUHBOUYGQBIS-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.24
Rot. Bonds5

About 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one

2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one (PubChem CID 91571440) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
PubChem CID91571440
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
SMILESC=CCCC(C)C(=O)c1csc(C)n1
InChIInChI=1S/C11H15NOS/c1-4-5-6-8(2)11(13)10-7-14-9(3)12-10/h4,7-8H,1,5-6H2,2-3H3
InChIKeyKRPUHBOUYGQBIS-UHFFFAOYSA-N
XLogP3.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
CID 70665471
1-(2-Fluoro-1,3-thiazol-4-yl)-2,2-dimethylpentan-1-one
CID 138579041
2-Butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one
CID 146632982
2-Propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
CID 150419911
[4-(Trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 166045434
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 105106853
5,5,5-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
CID 105123358
(3,3-Difluorocyclopentyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 130909583
(3,3-Difluorocyclobutyl)-(2-methoxy-1,3-thiazol-4-yl)methanone
CID 130948600
(2-Fluoro-1-methylcyclopropyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131059169
3,3,3-Trifluoro-2,2-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 164652779
4,4-Difluoro-1-(2-methyl-1,3-thiazol-4-yl)pentane-1,3-dione
CID 165787621

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one?
The IUPAC name of 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one (CID 91571440) is 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one.
What is the SMILES notation for 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one?
The canonical SMILES for 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one is C=CCCC(C)C(=O)c1csc(C)n1.
What is the InChIKey of 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one?
The InChIKey is KRPUHBOUYGQBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-4-5-6-8(2)11(13)10-7-14-9(3)12-10/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one?
2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one has a molecular weight of 209.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one is sourced from PubChem (CID 91571440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).