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

C8H11NOS — CID 58125181

IUPAC3-methyl-1-(1,3-thiazol-4-yl)butan-1-one
SMILESCC(C)CC(=O)c1cscn1
InChIInChI=1S/C8H11NOS/c1-6(2)3-8(10)7-4-11-5-9-7/h4-6H,3H2,1-2H3
InChIKeyRLUARVOBGSPJCC-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.37
Rot. Bonds3

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

3-methyl-1-(1,3-thiazol-4-yl)butan-1-one (PubChem CID 58125181) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,3-thiazol-4-yl)butan-1-one
PubChem CID58125181
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name3-methyl-1-(1,3-thiazol-4-yl)butan-1-one
SMILESCC(C)CC(=O)c1cscn1
InChIInChI=1S/C8H11NOS/c1-6(2)3-8(10)7-4-11-5-9-7/h4-6H,3H2,1-2H3
InChIKeyRLUARVOBGSPJCC-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Thiazol-4-yl)ethanone
CID 3348031
1-(1,3-Thiazol-4-yl)propan-1-one
CID 15050021
1-(4-Thiazolyl)-3-cyano-1-propanone
CID 131767
1-(2-Fluoro-1,3-thiazol-4-yl)-2,2-dimethylpropan-1-one
CID 130328564
1-(2-Fluoro-1,3-thiazol-4-yl)-2,2-dimethylpentan-1-one
CID 138579041
2-Methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
CID 91571440
4,4,4-Trifluoro-1-(1,3-thiazol-4-yl)butan-1-one
CID 80490766
5,5,5-Trifluoro-1-(1,3-thiazol-4-yl)pentan-1-one
CID 115516001
4,4,4-Trifluoro-1-(1,3-thiazol-4-yl)butane-1,3-dione
CID 116202085
4,4-Difluoro-1-(1,3-thiazol-4-yl)butane-1,3-dione
CID 116202089
1-(1,3-Thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130564747
2,2-Difluoro-1-(1,3-thiazol-4-yl)propan-1-one
CID 130657723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one (CID 58125181) is 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one is CC(C)CC(=O)c1cscn1.
What is the InChIKey of 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one?
The InChIKey is RLUARVOBGSPJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-6(2)3-8(10)7-4-11-5-9-7/h4-6H,3H2,1-2H3.
What are the key properties of 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one?
3-methyl-1-(1,3-thiazol-4-yl)butan-1-one has a molecular weight of 169.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,3-thiazol-4-yl)butan-1-one is sourced from PubChem (CID 58125181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).