2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone

C11H16O3S — CID 79495934

IUPAC2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone
SMILESCCOC(OCC)C(=O)c1csc(C)c1
InChIInChI=1S/C11H16O3S/c1-4-13-11(14-5-2)10(12)9-6-8(3)15-7-9/h6-7,11H,4-5H2,1-3H3
InChIKeyFAYGQVDLFABXFB-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.64
Rot. Bonds6

About 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone

2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone (PubChem CID 79495934) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone
PubChem CID79495934
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone
SMILESCCOC(OCC)C(=O)c1csc(C)c1
InChIInChI=1S/C11H16O3S/c1-4-13-11(14-5-2)10(12)9-6-8(3)15-7-9/h6-7,11H,4-5H2,1-3H3
InChIKeyFAYGQVDLFABXFB-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone 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 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone?
The IUPAC name of 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone (CID 79495934) is 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone.
What is the SMILES notation for 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone?
The canonical SMILES for 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone is CCOC(OCC)C(=O)c1csc(C)c1.
What is the InChIKey of 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone?
The InChIKey is FAYGQVDLFABXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-13-11(14-5-2)10(12)9-6-8(3)15-7-9/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone?
2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone has a molecular weight of 228.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone is sourced from PubChem (CID 79495934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).