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

C14H23NOS — CID 79820417

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H23NOS/c1-13(2,3)8-10(16)7-12-15-11(9-17-12)14(4,5)6/h9H,7-8H2,1-6H3
InChIKeyHISCCYJKNRPYBB-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.99
Rot. Bonds3

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one (PubChem CID 79820417) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
PubChem CID79820417
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H23NOS/c1-13(2,3)8-10(16)7-12-15-11(9-17-12)14(4,5)6/h9H,7-8H2,1-6H3
InChIKeyHISCCYJKNRPYBB-UHFFFAOYSA-N
XLogP3.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
CID 79819641
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214275
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3,5-difluorophenyl)propan-2-one
CID 79827680
1-(2-amino-1,3-thiazol-4-yl)-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116575717
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
CID 105118447
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one (CID 79820417) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one?
The InChIKey is HISCCYJKNRPYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-13(2,3)8-10(16)7-12-15-11(9-17-12)14(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one has a molecular weight of 253.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 79820417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).