3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one

C11H15NO2S — CID 106468866

IUPAC3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one
SMILESCc1ncsc1CCC1COCCC1=O
InChIInChI=1S/C11H15NO2S/c1-8-11(15-7-12-8)3-2-9-6-14-5-4-10(9)13/h7,9H,2-6H2,1H3
InChIKeyOKSSZAVFYUKMFS-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.99
Rot. Bonds3

About 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one

3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one (PubChem CID 106468866) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one
PubChem CID106468866
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one
SMILESCc1ncsc1CCC1COCCC1=O
InChIInChI=1S/C11H15NO2S/c1-8-11(15-7-12-8)3-2-9-6-14-5-4-10(9)13/h7,9H,2-6H2,1H3
InChIKeyOKSSZAVFYUKMFS-UHFFFAOYSA-N
XLogP1.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one (CID 106468866) is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one is Cc1ncsc1CCC1COCCC1=O.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one?
The InChIKey is OKSSZAVFYUKMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-11(15-7-12-8)3-2-9-6-14-5-4-10(9)13/h7,9H,2-6H2,1H3.
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one?
3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one has a molecular weight of 225.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxan-4-one is sourced from PubChem (CID 106468866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).