[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate

C18H18O4S — CID 102498082

IUPAC[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(CSc2ccccc2)OC(C)=O)cc1
InChIInChI=1S/C18H18O4S/c1-13(19)21-16-10-8-15(9-11-16)18(22-14(2)20)12-23-17-6-4-3-5-7-17/h3-11,18H,12H2,1-2H3
InChIKeyMCZHIVLSXKSVIV-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.01
Rot. Bonds6

About [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate

[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate (PubChem CID 102498082) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
PubChem CID102498082
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(CSc2ccccc2)OC(C)=O)cc1
InChIInChI=1S/C18H18O4S/c1-13(19)21-16-10-8-15(9-11-16)18(22-14(2)20)12-23-17-6-4-3-5-7-17/h3-11,18H,12H2,1-2H3
InChIKeyMCZHIVLSXKSVIV-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
CID 67440195
(4-benzylsulfanylphenyl) acetate
CID 18982368
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate
CID 11844709
[4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate
CID 25111120
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
phenyl acetate;hydroiodide
CID 172788123
[4-(2-acetyloxy-2-phenylacetyl)phenyl] acetate
CID 11266944
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[(2S)-2-phenyl-2-[(1S)-1-phenyl-2-phenylsulfanylethoxy]ethyl]sulfanylbenzene
CID 67420048
sodium;phenyl acetate;sulfur dioxide
CID 172838332

Frequently Asked Questions

What is the IUPAC name of [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate?
The IUPAC name of [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate (CID 102498082) is [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate.
What is the SMILES notation for [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate?
The canonical SMILES for [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate is CC(=O)Oc1ccc(C(CSc2ccccc2)OC(C)=O)cc1.
What is the InChIKey of [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate?
The InChIKey is MCZHIVLSXKSVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-13(19)21-16-10-8-15(9-11-16)18(22-14(2)20)12-23-17-6-4-3-5-7-17/h3-11,18H,12H2,1-2H3.
What are the key properties of [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate?
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate has a molecular weight of 330.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate is sourced from PubChem (CID 102498082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).