(1-oxo-3-phenylsulfanylpropan-2-yl) acetate

C11H12O3S — CID 54446196

IUPAC(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
SMILESCC(=O)OC(C=O)CSc1ccccc1
InChIInChI=1S/C11H12O3S/c1-9(13)14-10(7-12)8-15-11-5-3-2-4-6-11/h2-7,10H,8H2,1H3
InChIKeyCKXYHCUAYDLAHE-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.91
Rot. Bonds5

About (1-oxo-3-phenylsulfanylpropan-2-yl) acetate

(1-oxo-3-phenylsulfanylpropan-2-yl) acetate (PubChem CID 54446196) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (1-oxo-3-phenylsulfanylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
PubChem CID54446196
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
SMILESCC(=O)OC(C=O)CSc1ccccc1
InChIInChI=1S/C11H12O3S/c1-9(13)14-10(7-12)8-15-11-5-3-2-4-6-11/h2-7,10H,8H2,1H3
InChIKeyCKXYHCUAYDLAHE-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
(1,4-dioxo-5-phenylhexan-2-yl) acetate
CID 139212766
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
CID 102211334
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal
CID 22841174
[(Z,3S)-2,2,6-trimethyl-1-oxo-7-phenylsulfanylhept-5-en-3-yl] acetate
CID 11723542
tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate
CID 157332433
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3-phenylsulfanylpropan-2-yl) acetate?
The IUPAC name of (1-oxo-3-phenylsulfanylpropan-2-yl) acetate (CID 54446196) is (1-oxo-3-phenylsulfanylpropan-2-yl) acetate.
What is the SMILES notation for (1-oxo-3-phenylsulfanylpropan-2-yl) acetate?
The canonical SMILES for (1-oxo-3-phenylsulfanylpropan-2-yl) acetate is CC(=O)OC(C=O)CSc1ccccc1.
What is the InChIKey of (1-oxo-3-phenylsulfanylpropan-2-yl) acetate?
The InChIKey is CKXYHCUAYDLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-9(13)14-10(7-12)8-15-11-5-3-2-4-6-11/h2-7,10H,8H2,1H3.
What are the key properties of (1-oxo-3-phenylsulfanylpropan-2-yl) acetate?
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate has a molecular weight of 224.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3-phenylsulfanylpropan-2-yl) acetate is sourced from PubChem (CID 54446196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).