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

C13H21NO2S — CID 79819641

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-5-6-16-8-10(15)7-12-14-11(9-17-12)13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNZKWIKUWZNIZTB-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.98
Rot. Bonds6

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one (PubChem CID 79819641) 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-propoxypropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
PubChem CID79819641
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H21NO2S/c1-5-6-16-8-10(15)7-12-14-11(9-17-12)13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNZKWIKUWZNIZTB-UHFFFAOYSA-N
XLogP2.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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)-4,4-dimethylpentan-2-one
CID 79820417
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
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)-3-ethylpentan-2-one
CID 115786943
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
CID 103453966
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
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-methoxybutan-2-one
CID 79819953
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-propoxybutan-2-ol
CID 105115643

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one (CID 79819641) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one is CCCOCC(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one?
The InChIKey is NZKWIKUWZNIZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-6-16-8-10(15)7-12-14-11(9-17-12)13(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one has a molecular weight of 255.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 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-propoxypropan-2-one is sourced from PubChem (CID 79819641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).