(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate

C12H14O3S — CID 12812078

IUPAC(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
SMILESCCSC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-3-16-12(14)11(15-9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyKAAYGYYJGVZUJI-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.57
Rot. Bonds4

About (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate

(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate (PubChem CID 12812078) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate.

Molecular Properties

Compound Name(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
PubChem CID12812078
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
SMILESCCSC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-3-16-12(14)11(15-9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyKAAYGYYJGVZUJI-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
CID 6328799
CID 6328799
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
CID 101250682
[2-(1-hydroxypropan-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 70487174

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate?
The IUPAC name of (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate (CID 12812078) is (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate.
What is the SMILES notation for (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate?
The canonical SMILES for (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate is CCSC(=O)C(OC(C)=O)c1ccccc1.
What is the InChIKey of (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate?
The InChIKey is KAAYGYYJGVZUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-16-12(14)11(15-9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3.
What are the key properties of (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate?
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate has a molecular weight of 238.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate is sourced from PubChem (CID 12812078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).