3-ethoxy-1-(2-sulfanylphenyl)propan-1-one

C11H14O2S — CID 91339079

IUPAC3-ethoxy-1-(2-sulfanylphenyl)propan-1-one
SMILESCCOCCC(=O)c1ccccc1S
InChIInChI=1S/C11H14O2S/c1-2-13-8-7-10(12)9-5-3-4-6-11(9)14/h3-6,14H,2,7-8H2,1H3
InChIKeyLCDXHMATRWOXSN-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.58
Rot. Bonds5

About 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one

3-ethoxy-1-(2-sulfanylphenyl)propan-1-one (PubChem CID 91339079) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(2-sulfanylphenyl)propan-1-one
PubChem CID91339079
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-ethoxy-1-(2-sulfanylphenyl)propan-1-one
SMILESCCOCCC(=O)c1ccccc1S
InChIInChI=1S/C11H14O2S/c1-2-13-8-7-10(12)9-5-3-4-6-11(9)14/h3-6,14H,2,7-8H2,1H3
InChIKeyLCDXHMATRWOXSN-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073
4-ethoxy-1-naphthalen-1-ylbutan-1-one
CID 105094445
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
1-(2-fluorophenyl)-3-propoxypropan-1-one
CID 105085598
2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
1-(3,4-dihydro-2H-chromen-8-yl)-3-ethoxypropan-1-one
CID 105133620
3-butoxy-1-(2-methoxyphenyl)propan-1-one
CID 55096402
3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 105084772
3-ethoxy-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097425
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
3-ethoxy-1-pyridin-4-ylpropan-1-one
CID 114997236
3-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 115601483

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one?
The IUPAC name of 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one (CID 91339079) is 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one?
The canonical SMILES for 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one is CCOCCC(=O)c1ccccc1S.
What is the InChIKey of 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one?
The InChIKey is LCDXHMATRWOXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-13-8-7-10(12)9-5-3-4-6-11(9)14/h3-6,14H,2,7-8H2,1H3.
What are the key properties of 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one?
3-ethoxy-1-(2-sulfanylphenyl)propan-1-one has a molecular weight of 210.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 91339079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).