methyl 2-oxo-3-thiophen-2-ylbutanoate

C9H10O3S — CID 19827407

IUPACmethyl 2-oxo-3-thiophen-2-ylbutanoate
SMILESCOC(=O)C(=O)C(C)c1cccs1
InChIInChI=1S/C9H10O3S/c1-6(7-4-3-5-13-7)8(10)9(11)12-2/h3-6H,1-2H3
InChIKeyRTKYUUJZOOVIHW-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-oxo-3-thiophen-2-ylbutanoate

methyl 2-oxo-3-thiophen-2-ylbutanoate (PubChem CID 19827407) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 2-oxo-3-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-oxo-3-thiophen-2-ylbutanoate
PubChem CID19827407
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Namemethyl 2-oxo-3-thiophen-2-ylbutanoate
SMILESCOC(=O)C(=O)C(C)c1cccs1
InChIInChI=1S/C9H10O3S/c1-6(7-4-3-5-13-7)8(10)9(11)12-2/h3-6H,1-2H3
InChIKeyRTKYUUJZOOVIHW-UHFFFAOYSA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-oxo-3-thiophen-2-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-thiophen-2-ylbutanoate?
The IUPAC name of methyl 2-oxo-3-thiophen-2-ylbutanoate (CID 19827407) is methyl 2-oxo-3-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 2-oxo-3-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 2-oxo-3-thiophen-2-ylbutanoate is COC(=O)C(=O)C(C)c1cccs1.
What is the InChIKey of methyl 2-oxo-3-thiophen-2-ylbutanoate?
The InChIKey is RTKYUUJZOOVIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-6(7-4-3-5-13-7)8(10)9(11)12-2/h3-6H,1-2H3.
What are the key properties of methyl 2-oxo-3-thiophen-2-ylbutanoate?
methyl 2-oxo-3-thiophen-2-ylbutanoate has a molecular weight of 198.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-thiophen-2-ylbutanoate is sourced from PubChem (CID 19827407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).