1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone

C13H18O3S — CID 13372493

IUPAC1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone
SMILESCCOCCOc1ccc(C(C)=O)cc1SC
InChIInChI=1S/C13H18O3S/c1-4-15-7-8-16-12-6-5-11(10(2)14)9-13(12)17-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyQPSQLQYVFJKAEG-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.03
Rot. Bonds7

About 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone

1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone (PubChem CID 13372493) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone
PubChem CID13372493
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone
SMILESCCOCCOc1ccc(C(C)=O)cc1SC
InChIInChI=1S/C13H18O3S/c1-4-15-7-8-16-12-6-5-11(10(2)14)9-13(12)17-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyQPSQLQYVFJKAEG-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone?
The IUPAC name of 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone (CID 13372493) is 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone is CCOCCOc1ccc(C(C)=O)cc1SC.
What is the InChIKey of 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone?
The InChIKey is QPSQLQYVFJKAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-15-7-8-16-12-6-5-11(10(2)14)9-13(12)17-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone?
1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone has a molecular weight of 254.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethoxy)-3-methylsulfanylphenyl]ethanone is sourced from PubChem (CID 13372493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).