[2-(2-sulfanylacetyl)phenyl] propanoate

C11H12O3S — CID 87997149

IUPAC[2-(2-sulfanylacetyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(=O)CS
InChIInChI=1S/C11H12O3S/c1-2-11(13)14-10-6-4-3-5-8(10)9(12)7-15/h3-6,15H,2,7H2,1H3
InChIKeyPOYMZLGBYGDDSM-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.11
Rot. Bonds4

About [2-(2-sulfanylacetyl)phenyl] propanoate

[2-(2-sulfanylacetyl)phenyl] propanoate (PubChem CID 87997149) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is [2-(2-sulfanylacetyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-(2-sulfanylacetyl)phenyl] propanoate
PubChem CID87997149
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name[2-(2-sulfanylacetyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(=O)CS
InChIInChI=1S/C11H12O3S/c1-2-11(13)14-10-6-4-3-5-8(10)9(12)7-15/h3-6,15H,2,7H2,1H3
InChIKeyPOYMZLGBYGDDSM-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-sulfanylacetyl)phenyl] propanoate 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

2-propanoyloxybenzoate
CID 23200401
(2-hydroxyphenyl) 2-(2-propanoyloxyphenyl)prop-2-enoate;hydrochloride
CID 141066516
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
dodecyl 2-propanoyloxybenzoate
CID 173224376
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
[2-[ethyl(thiophen-2-yl)carbamoyl]phenyl] propanoate
CID 175493762
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820

Frequently Asked Questions

What is the IUPAC name of [2-(2-sulfanylacetyl)phenyl] propanoate?
The IUPAC name of [2-(2-sulfanylacetyl)phenyl] propanoate (CID 87997149) is [2-(2-sulfanylacetyl)phenyl] propanoate.
What is the SMILES notation for [2-(2-sulfanylacetyl)phenyl] propanoate?
The canonical SMILES for [2-(2-sulfanylacetyl)phenyl] propanoate is CCC(=O)Oc1ccccc1C(=O)CS.
What is the InChIKey of [2-(2-sulfanylacetyl)phenyl] propanoate?
The InChIKey is POYMZLGBYGDDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-2-11(13)14-10-6-4-3-5-8(10)9(12)7-15/h3-6,15H,2,7H2,1H3.
What are the key properties of [2-(2-sulfanylacetyl)phenyl] propanoate?
[2-(2-sulfanylacetyl)phenyl] propanoate has a molecular weight of 224.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-sulfanylacetyl)phenyl] propanoate is sourced from PubChem (CID 87997149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).