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

C12H19NO2S — CID 79819953

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one
SMILESCOC(C)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H19NO2S/c1-8(15-5)9(14)6-11-13-10(7-16-11)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyOVILWCXAWNIEFG-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.59
Rot. Bonds4

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one (PubChem CID 79819953) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one
PubChem CID79819953
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one
SMILESCOC(C)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H19NO2S/c1-8(15-5)9(14)6-11-13-10(7-16-11)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyOVILWCXAWNIEFG-UHFFFAOYSA-N
XLogP2.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
CID 103453966
methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
CID 79816963
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
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)-3-propoxypropan-2-one
CID 79819641
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
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)-4-methylsulfanylbutan-2-one
CID 105118448
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one (CID 79819953) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one is COC(C)C(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one?
The InChIKey is OVILWCXAWNIEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8(15-5)9(14)6-11-13-10(7-16-11)12(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one has a molecular weight of 241.36 g/mol, XLogP of 2.59, 4 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-methoxybutan-2-one is sourced from PubChem (CID 79819953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).