1-(2-methyl-1,3-thiazol-4-yl)butan-2-one

C8H11NOS — CID 62799842

IUPAC1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
SMILESCCC(=O)Cc1csc(C)n1
InChIInChI=1S/C8H11NOS/c1-3-8(10)4-7-5-11-6(2)9-7/h5H,3-4H2,1-2H3
InChIKeyFYHZHYLIUUZBTL-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.97
Rot. Bonds3

About 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one

1-(2-methyl-1,3-thiazol-4-yl)butan-2-one (PubChem CID 62799842) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
PubChem CID62799842
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
SMILESCCC(=O)Cc1csc(C)n1
InChIInChI=1S/C8H11NOS/c1-3-8(10)4-7-5-11-6(2)9-7/h5H,3-4H2,1-2H3
InChIKeyFYHZHYLIUUZBTL-UHFFFAOYSA-N
XLogP1.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylidene-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 66044328
1-(ethylamino)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 116562631
4-amino-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 116550795
1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one
CID 63409908
1-(2-methyl-1,3-thiazol-4-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554956
5-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
CID 116555704
1-(2-methyl-1,3-thiazol-4-yl)-3-thiophen-3-ylpropan-2-one
CID 62800195
1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79495928
1-anilino-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 116555431
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064
1-(2,5-dichlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 65317065
3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
CID 116747467

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
The IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one (CID 62799842) is 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
The canonical SMILES for 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one is CCC(=O)Cc1csc(C)n1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
The InChIKey is FYHZHYLIUUZBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-3-8(10)4-7-5-11-6(2)9-7/h5H,3-4H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
1-(2-methyl-1,3-thiazol-4-yl)butan-2-one has a molecular weight of 169.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-4-yl)butan-2-one is sourced from PubChem (CID 62799842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).