(1-oxo-1-phenylsulfanylpropan-2-yl) acetate

C11H12O3S — CID 539107

IUPAC(1-oxo-1-phenylsulfanylpropan-2-yl) acetate
SMILESCC(=O)OC(C)C(=O)Sc1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(14-9(2)12)11(13)15-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyZIKKACYTWGKSMH-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.26
Rot. Bonds3

About (1-oxo-1-phenylsulfanylpropan-2-yl) acetate

(1-oxo-1-phenylsulfanylpropan-2-yl) acetate (PubChem CID 539107) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (1-oxo-1-phenylsulfanylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylsulfanylpropan-2-yl) acetate
PubChem CID539107
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(1-oxo-1-phenylsulfanylpropan-2-yl) acetate
SMILESCC(=O)OC(C)C(=O)Sc1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(14-9(2)12)11(13)15-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyZIKKACYTWGKSMH-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-oxo-1-phenylsulfanylpropan-2-yl) acetate 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

17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Ethyl phenylsulfanylformate
CID 314216
(Phenylthio)acetic acid, propyl ester
CID 177292

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylsulfanylpropan-2-yl) acetate?
The IUPAC name of (1-oxo-1-phenylsulfanylpropan-2-yl) acetate (CID 539107) is (1-oxo-1-phenylsulfanylpropan-2-yl) acetate.
What is the SMILES notation for (1-oxo-1-phenylsulfanylpropan-2-yl) acetate?
The canonical SMILES for (1-oxo-1-phenylsulfanylpropan-2-yl) acetate is CC(=O)OC(C)C(=O)Sc1ccccc1.
What is the InChIKey of (1-oxo-1-phenylsulfanylpropan-2-yl) acetate?
The InChIKey is ZIKKACYTWGKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(14-9(2)12)11(13)15-10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of (1-oxo-1-phenylsulfanylpropan-2-yl) acetate?
(1-oxo-1-phenylsulfanylpropan-2-yl) acetate has a molecular weight of 224.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylsulfanylpropan-2-yl) acetate is sourced from PubChem (CID 539107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).