3-(2-oxobutyl)-1,3-thiazol-2-one

C7H9NO2S — CID 63312938

IUPAC3-(2-oxobutyl)-1,3-thiazol-2-one
SMILESCCC(=O)Cn1ccsc1=O
InChIInChI=1S/C7H9NO2S/c1-2-6(9)5-8-3-4-11-7(8)10/h3-4H,2,5H2,1H3
InChIKeyFRTRBELHCAMLOG-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.89
Rot. Bonds3

About 3-(2-oxobutyl)-1,3-thiazol-2-one

3-(2-oxobutyl)-1,3-thiazol-2-one (PubChem CID 63312938) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-(2-oxobutyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(2-oxobutyl)-1,3-thiazol-2-one
PubChem CID63312938
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-(2-oxobutyl)-1,3-thiazol-2-one
SMILESCCC(=O)Cn1ccsc1=O
InChIInChI=1S/C7H9NO2S/c1-2-6(9)5-8-3-4-11-7(8)10/h3-4H,2,5H2,1H3
InChIKeyFRTRBELHCAMLOG-UHFFFAOYSA-N
XLogP0.89
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxobutyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(2-oxobutyl)-1,3-thiazol-2-one (CID 63312938) is 3-(2-oxobutyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(2-oxobutyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(2-oxobutyl)-1,3-thiazol-2-one is CCC(=O)Cn1ccsc1=O.
What is the InChIKey of 3-(2-oxobutyl)-1,3-thiazol-2-one?
The InChIKey is FRTRBELHCAMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-6(9)5-8-3-4-11-7(8)10/h3-4H,2,5H2,1H3.
What are the key properties of 3-(2-oxobutyl)-1,3-thiazol-2-one?
3-(2-oxobutyl)-1,3-thiazol-2-one has a molecular weight of 171.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxobutyl)-1,3-thiazol-2-one is sourced from PubChem (CID 63312938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).