4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one

C12H19NOS — CID 115786460

IUPAC4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one
SMILESCC(CC(=O)Cc1nccs1)C(C)(C)C
InChIInChI=1S/C12H19NOS/c1-9(12(2,3)4)7-10(14)8-11-13-5-6-15-11/h5-6,9H,7-8H2,1-4H3
InChIKeyPNMUDJIAPQSKNJ-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.33
Rot. Bonds4

About 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one

4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one (PubChem CID 115786460) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one
PubChem CID115786460
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one
SMILESCC(CC(=O)Cc1nccs1)C(C)(C)C
InChIInChI=1S/C12H19NOS/c1-9(12(2,3)4)7-10(14)8-11-13-5-6-15-11/h5-6,9H,7-8H2,1-4H3
InChIKeyPNMUDJIAPQSKNJ-UHFFFAOYSA-N
XLogP3.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
CID 58474334
1-propan-2-yloxy-3-(1,3-thiazol-2-yl)propan-2-one
CID 105118060
4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379
4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one
CID 116552998
1-(1,3-thiazol-2-yl)pentan-2-one
CID 63199328
3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 116709921
5-methoxy-1-(1,3-thiazol-2-yl)hexan-2-one
CID 105118111
1-(4-propan-2-ylphenyl)-3-(1,3-thiazol-2-yl)propan-2-one
CID 157253743
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
3-ethyl-3-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103447076
2-(2-tert-butyl-4-methyl-3-methylidenepentyl)-1,3-thiazole
CID 58032030

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one?
The IUPAC name of 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one (CID 115786460) is 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one is CC(CC(=O)Cc1nccs1)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one?
The InChIKey is PNMUDJIAPQSKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(12(2,3)4)7-10(14)8-11-13-5-6-15-11/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one?
4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one has a molecular weight of 225.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one is sourced from PubChem (CID 115786460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).