1-(2-methyl-1,3-thiazol-4-yl)octan-1-one

C12H19NOS — CID 105086531

IUPAC1-(2-methyl-1,3-thiazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1csc(C)n1
InChIInChI=1S/C12H19NOS/c1-3-4-5-6-7-8-12(14)11-9-15-10(2)13-11/h9H,3-8H2,1-2H3
InChIKeyIHEBUKFFXPKUEP-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.99
Rot. Bonds7

About 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one

1-(2-methyl-1,3-thiazol-4-yl)octan-1-one (PubChem CID 105086531) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-4-yl)octan-1-one
PubChem CID105086531
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-(2-methyl-1,3-thiazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1csc(C)n1
InChIInChI=1S/C12H19NOS/c1-3-4-5-6-7-8-12(14)11-9-15-10(2)13-11/h9H,3-8H2,1-2H3
InChIKeyIHEBUKFFXPKUEP-UHFFFAOYSA-N
XLogP3.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
1-[2-(Trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
CID 146232258
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
2-Methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
CID 91571440
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
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butane-1,3-dione
CID 116202050
4,4-Difluoro-1-(2-methyl-1,3-thiazol-4-yl)butane-1,3-dione
CID 116202054
(3,3-Difluorocyclopentyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 130909583

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one?
The IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one (CID 105086531) is 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one?
The canonical SMILES for 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one is CCCCCCCC(=O)c1csc(C)n1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one?
The InChIKey is IHEBUKFFXPKUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-4-5-6-7-8-12(14)11-9-15-10(2)13-11/h9H,3-8H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one?
1-(2-methyl-1,3-thiazol-4-yl)octan-1-one has a molecular weight of 225.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-4-yl)octan-1-one is sourced from PubChem (CID 105086531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).