1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one

C13H21NO2S — CID 103453966

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-5-6-9(15)10(16)7-12-14-11(8-17-12)13(2,3)4/h8-9,15H,5-7H2,1-4H3
InChIKeyGGGQENHJVVVOBC-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.71
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one (PubChem CID 103453966) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
PubChem CID103453966
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-5-6-9(15)10(16)7-12-14-11(8-17-12)13(2,3)4/h8-9,15H,5-7H2,1-4H3
InChIKeyGGGQENHJVVVOBC-UHFFFAOYSA-N
XLogP2.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-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

1-(4-Tert-butyl-1,3-thiazol-2-yl)heptan-4-ol
CID 79816780
6-(4-Tert-butyl-1,3-thiazol-2-yl)hexan-3-ol
CID 79817101
5-(4-Tert-butyl-1,3-thiazol-2-yl)pentan-2-one
CID 79817405
6-(4-Tert-butyl-1,3-thiazol-2-yl)hexan-3-one
CID 79817614
6-(4-Tert-butyl-1,3-thiazol-2-yl)-2,2-dimethylhexan-3-ol
CID 79817629
1-(4-Tert-butyl-1,3-thiazol-2-yl)heptan-4-one
CID 79817732
5-(4-Tert-butyl-1,3-thiazol-2-yl)pentan-2-ol
CID 79818088
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-methylhexan-2-ol
CID 79819554
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
CID 79819641
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-methoxy-3-methylbutan-2-one
CID 79819647
1-(4-Tert-butyl-1,3-thiazol-2-yl)heptan-2-ol
CID 79819703
1-(4-Tert-butyl-1,3-thiazol-2-yl)hexan-2-one
CID 79819725

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one (CID 103453966) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one is CCCC(O)C(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one?
The InChIKey is GGGQENHJVVVOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-6-9(15)10(16)7-12-14-11(8-17-12)13(2,3)4/h8-9,15H,5-7H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one has a molecular weight of 255.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one is sourced from PubChem (CID 103453966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).