[4-(disulfanyl)phenyl] acetate

C8H8O2S2 — CID 175006225

IUPAC[4-(disulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(SS)cc1
InChIInChI=1S/C8H8O2S2/c1-6(9)10-7-2-4-8(12-11)5-3-7/h2-5,11H,1H3
InChIKeyRIJBDQWFNBXYLO-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.55
Rot. Bonds2

About [4-(disulfanyl)phenyl] acetate

[4-(disulfanyl)phenyl] acetate (PubChem CID 175006225) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is [4-(disulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(disulfanyl)phenyl] acetate
PubChem CID175006225
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name[4-(disulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(SS)cc1
InChIInChI=1S/C8H8O2S2/c1-6(9)10-7-2-4-8(12-11)5-3-7/h2-5,11H,1H3
InChIKeyRIJBDQWFNBXYLO-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
(4-benzylsulfanylphenyl) acetate
CID 18982368
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
phenyl acetate;hydroiodide
CID 172788123
sodium;phenyl acetate;sulfur dioxide
CID 172838332
(4-carbonochloridoylphenyl) acetate
CID 2756254
[4-(dimethylamino)phenyl] acetate
CID 586356
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
sodium;hydride;phenyl acetate
CID 159991718

Frequently Asked Questions

What is the IUPAC name of [4-(disulfanyl)phenyl] acetate?
The IUPAC name of [4-(disulfanyl)phenyl] acetate (CID 175006225) is [4-(disulfanyl)phenyl] acetate.
What is the SMILES notation for [4-(disulfanyl)phenyl] acetate?
The canonical SMILES for [4-(disulfanyl)phenyl] acetate is CC(=O)Oc1ccc(SS)cc1.
What is the InChIKey of [4-(disulfanyl)phenyl] acetate?
The InChIKey is RIJBDQWFNBXYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c1-6(9)10-7-2-4-8(12-11)5-3-7/h2-5,11H,1H3.
What are the key properties of [4-(disulfanyl)phenyl] acetate?
[4-(disulfanyl)phenyl] acetate has a molecular weight of 200.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(disulfanyl)phenyl] acetate is sourced from PubChem (CID 175006225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).