1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one

C13H20O3S — CID 79495454

IUPAC1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(CC)s1
InChIInChI=1S/C13H20O3S/c1-4-10-7-8-11(17-10)9-12(14)13(15-5-2)16-6-3/h7-8,13H,4-6,9H2,1-3H3
InChIKeyAGGQMTIHJZXELW-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.82
Rot. Bonds8

About 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one

1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one (PubChem CID 79495454) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one
PubChem CID79495454
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(CC)s1
InChIInChI=1S/C13H20O3S/c1-4-10-7-8-11(17-10)9-12(14)13(15-5-2)16-6-3/h7-8,13H,4-6,9H2,1-3H3
InChIKeyAGGQMTIHJZXELW-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one?
The IUPAC name of 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one (CID 79495454) is 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one.
What is the SMILES notation for 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one?
The canonical SMILES for 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one is CCOC(OCC)C(=O)Cc1ccc(CC)s1.
What is the InChIKey of 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one?
The InChIKey is AGGQMTIHJZXELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-10-7-8-11(17-10)9-12(14)13(15-5-2)16-6-3/h7-8,13H,4-6,9H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one?
1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one has a molecular weight of 256.37 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one is sourced from PubChem (CID 79495454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).