methyl 3-(1,3-thiazol-2-yl)butanoate

C8H11NO2S — CID 82111618

IUPACmethyl 3-(1,3-thiazol-2-yl)butanoate
SMILESCOC(=O)CC(C)c1nccs1
InChIInChI=1S/C8H11NO2S/c1-6(5-7(10)11-2)8-9-3-4-12-8/h3-4,6H,5H2,1-2H3
InChIKeyFRCJGHBGVBXRSO-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-(1,3-thiazol-2-yl)butanoate

methyl 3-(1,3-thiazol-2-yl)butanoate (PubChem CID 82111618) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is methyl 3-(1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-thiazol-2-yl)butanoate
PubChem CID82111618
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Namemethyl 3-(1,3-thiazol-2-yl)butanoate
SMILESCOC(=O)CC(C)c1nccs1
InChIInChI=1S/C8H11NO2S/c1-6(5-7(10)11-2)8-9-3-4-12-8/h3-4,6H,5H2,1-2H3
InChIKeyFRCJGHBGVBXRSO-UHFFFAOYSA-N
XLogP1.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-thiazol-2-yl)butanoate?
The IUPAC name of methyl 3-(1,3-thiazol-2-yl)butanoate (CID 82111618) is methyl 3-(1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for methyl 3-(1,3-thiazol-2-yl)butanoate?
The canonical SMILES for methyl 3-(1,3-thiazol-2-yl)butanoate is COC(=O)CC(C)c1nccs1.
What is the InChIKey of methyl 3-(1,3-thiazol-2-yl)butanoate?
The InChIKey is FRCJGHBGVBXRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-6(5-7(10)11-2)8-9-3-4-12-8/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 3-(1,3-thiazol-2-yl)butanoate?
methyl 3-(1,3-thiazol-2-yl)butanoate has a molecular weight of 185.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 82111618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).