(2-oxo-1-phenylsulfanylpropyl) acetate

C11H12O3S — CID 538985

IUPAC(2-oxo-1-phenylsulfanylpropyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C11H12O3S/c1-8(12)11(14-9(2)13)15-10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyXKSAUVXGTIGHRO-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.26
Rot. Bonds4

About (2-oxo-1-phenylsulfanylpropyl) acetate

(2-oxo-1-phenylsulfanylpropyl) acetate (PubChem CID 538985) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2-oxo-1-phenylsulfanylpropyl) acetate.

Molecular Properties

Compound Name(2-oxo-1-phenylsulfanylpropyl) acetate
PubChem CID538985
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(2-oxo-1-phenylsulfanylpropyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C11H12O3S/c1-8(12)11(14-9(2)13)15-10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyXKSAUVXGTIGHRO-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
3-Phenylthiopropan-2-one
CID 247129
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenylsulfanylpropyl) acetate?
The IUPAC name of (2-oxo-1-phenylsulfanylpropyl) acetate (CID 538985) is (2-oxo-1-phenylsulfanylpropyl) acetate.
What is the SMILES notation for (2-oxo-1-phenylsulfanylpropyl) acetate?
The canonical SMILES for (2-oxo-1-phenylsulfanylpropyl) acetate is CC(=O)OC(Sc1ccccc1)C(C)=O.
What is the InChIKey of (2-oxo-1-phenylsulfanylpropyl) acetate?
The InChIKey is XKSAUVXGTIGHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)11(14-9(2)13)15-10-6-4-3-5-7-10/h3-7,11H,1-2H3.
What are the key properties of (2-oxo-1-phenylsulfanylpropyl) acetate?
(2-oxo-1-phenylsulfanylpropyl) acetate has a molecular weight of 224.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenylsulfanylpropyl) acetate is sourced from PubChem (CID 538985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).