[3-(1,3-oxathiolan-2-yl)phenyl] acetate

C11H12O3S — CID 11550342

IUPAC[3-(1,3-oxathiolan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2OCCS2)c1
InChIInChI=1S/C11H12O3S/c1-8(12)14-10-4-2-3-9(7-10)11-13-5-6-15-11/h2-4,7,11H,5-6H2,1H3
InChIKeyAJIUCBNOXZUUFM-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.37
Rot. Bonds2

About [3-(1,3-oxathiolan-2-yl)phenyl] acetate

[3-(1,3-oxathiolan-2-yl)phenyl] acetate (PubChem CID 11550342) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is [3-(1,3-oxathiolan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(1,3-oxathiolan-2-yl)phenyl] acetate
PubChem CID11550342
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name[3-(1,3-oxathiolan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2OCCS2)c1
InChIInChI=1S/C11H12O3S/c1-8(12)14-10-4-2-3-9(7-10)11-13-5-6-15-11/h2-4,7,11H,5-6H2,1H3
InChIKeyAJIUCBNOXZUUFM-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922
[3-[(2R)-piperidin-2-yl]phenyl] acetate
CID 131481230
[3-[(2S)-piperazin-2-yl]phenyl] acetate
CID 171193886
acetic acid;(3-piperidin-2-ylphenyl) acetate
CID 162323742
[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate
CID 89088959
[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 821291
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
CID 134221370
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
[3-(cyclohexanecarbonyl)phenyl] acetate
CID 146010619
[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945298
[(1R,2R,9R,10R)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945296

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-oxathiolan-2-yl)phenyl] acetate?
The IUPAC name of [3-(1,3-oxathiolan-2-yl)phenyl] acetate (CID 11550342) is [3-(1,3-oxathiolan-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(1,3-oxathiolan-2-yl)phenyl] acetate?
The canonical SMILES for [3-(1,3-oxathiolan-2-yl)phenyl] acetate is CC(=O)Oc1cccc(C2OCCS2)c1.
What is the InChIKey of [3-(1,3-oxathiolan-2-yl)phenyl] acetate?
The InChIKey is AJIUCBNOXZUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)14-10-4-2-3-9(7-10)11-13-5-6-15-11/h2-4,7,11H,5-6H2,1H3.
What are the key properties of [3-(1,3-oxathiolan-2-yl)phenyl] acetate?
[3-(1,3-oxathiolan-2-yl)phenyl] acetate has a molecular weight of 224.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-oxathiolan-2-yl)phenyl] acetate is sourced from PubChem (CID 11550342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).