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

C7H9NOS — CID 45121703

IUPAC1-(1,3-thiazol-2-yl)butan-2-one
SMILESCCC(=O)Cc1nccs1
InChIInChI=1S/C7H9NOS/c1-2-6(9)5-7-8-3-4-10-7/h3-4H,2,5H2,1H3
InChIKeyIFSIQRLAIQSNHF-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.66
Rot. Bonds3

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

1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 45121703) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)butan-2-one
PubChem CID45121703
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name1-(1,3-thiazol-2-yl)butan-2-one
SMILESCCC(=O)Cc1nccs1
InChIInChI=1S/C7H9NOS/c1-2-6(9)5-7-8-3-4-10-7/h3-4H,2,5H2,1H3
InChIKeyIFSIQRLAIQSNHF-UHFFFAOYSA-N
XLogP1.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetylthiazole
CID 520108
2-Propionylthiazole
CID 65288
2-Propylthiazole
CID 87198
2-Butylthiazole
CID 3015925
2-Pentylthiazole
CID 22150015
1-Thiazol-2-yl-butan-1-one
CID 22291405
1-Propanone, 3-(dimethylamino)-1-(2-thiazolyl)-, hydrochloride
CID 214599
Sodium 2-(1,3-thiazol-2-yl)acetate
CID 73994900
Methyl 2-(1,3-thiazol-2-yl)acetate hydrochloride
CID 91654387
2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)ethan-1-one
CID 23644661
3,3-Dimethyl-1-(1,3-thiazol-2-yl)butan-2-one
CID 13597314
Sodium 2-methyl-2-(1,3-thiazol-2-yl)propanoate
CID 134690995

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 1-(1,3-thiazol-2-yl)butan-2-one (CID 45121703) is 1-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 1-(1,3-thiazol-2-yl)butan-2-one is CCC(=O)Cc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is IFSIQRLAIQSNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-6(9)5-7-8-3-4-10-7/h3-4H,2,5H2,1H3.
What are the key properties of 1-(1,3-thiazol-2-yl)butan-2-one?
1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 155.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 45121703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).