1-ethoxy-1-phenylsulfanylpropan-2-one

C11H14O2S — CID 12622843

IUPAC1-ethoxy-1-phenylsulfanylpropan-2-one
SMILESCCOC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C11H14O2S/c1-3-13-11(9(2)12)14-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyKQLUAMUKJSCEOJ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.73
Rot. Bonds5

About 1-ethoxy-1-phenylsulfanylpropan-2-one

1-ethoxy-1-phenylsulfanylpropan-2-one (PubChem CID 12622843) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-ethoxy-1-phenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-ethoxy-1-phenylsulfanylpropan-2-one
PubChem CID12622843
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name1-ethoxy-1-phenylsulfanylpropan-2-one
SMILESCCOC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C11H14O2S/c1-3-13-11(9(2)12)14-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyKQLUAMUKJSCEOJ-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethoxy-1-phenylsulfanylpropan-2-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

1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
3-phenylsulfanylhexan-2-one
CID 11117277
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
1-(methylamino)-1-phenylsulfanylpropan-2-one
CID 142012924
2-phenylsulfanylpropyl acetate
CID 15563434
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
2-ethoxyethyl 2-phenylsulfanylpropanoate
CID 78832473

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-phenylsulfanylpropan-2-one?
The IUPAC name of 1-ethoxy-1-phenylsulfanylpropan-2-one (CID 12622843) is 1-ethoxy-1-phenylsulfanylpropan-2-one.
What is the SMILES notation for 1-ethoxy-1-phenylsulfanylpropan-2-one?
The canonical SMILES for 1-ethoxy-1-phenylsulfanylpropan-2-one is CCOC(Sc1ccccc1)C(C)=O.
What is the InChIKey of 1-ethoxy-1-phenylsulfanylpropan-2-one?
The InChIKey is KQLUAMUKJSCEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-13-11(9(2)12)14-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3.
What are the key properties of 1-ethoxy-1-phenylsulfanylpropan-2-one?
1-ethoxy-1-phenylsulfanylpropan-2-one has a molecular weight of 210.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-phenylsulfanylpropan-2-one is sourced from PubChem (CID 12622843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).