(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium

C17H19O2S+ — CID 87630302

IUPAC(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
SMILESCC(=O)Oc1ccc([S+](C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C17H19O2S/c1-13-4-6-15(7-5-13)12-20(3)17-10-8-16(9-11-17)19-14(2)18/h4-11H,12H2,1-3H3/q+1
InChIKeyZHAAKTAGTVOKAM-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.73
Rot. Bonds4

About (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium

(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium (PubChem CID 87630302) has the molecular formula C17H19O2S+ and a molecular weight of 287.40 g/mol. Its IUPAC name is (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium.

Molecular Properties

Compound Name(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
PubChem CID87630302
Molecular FormulaC17H19O2S+
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC Name(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
SMILESCC(=O)Oc1ccc([S+](C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C17H19O2S/c1-13-4-6-15(7-5-13)12-20(3)17-10-8-16(9-11-17)19-14(2)18/h4-11H,12H2,1-3H3/q+1
InChIKeyZHAAKTAGTVOKAM-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
(4-methylphenyl) acetate;zinc
CID 159589232
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
CID 122492472
[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
CID 22925936
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
(4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate
CID 23024554
bis(4-methylphenyl) butanedioate
CID 14740597
[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate
CID 160649953
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
[4-[(2-chloro-5-methylphenyl)methyl]phenyl] acetate
CID 123825546
(4-methylphenyl) hydrogen carbonate
CID 19016637

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium?
The IUPAC name of (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium (CID 87630302) is (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium.
What is the SMILES notation for (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium?
The canonical SMILES for (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium is CC(=O)Oc1ccc([S+](C)Cc2ccc(C)cc2)cc1.
What is the InChIKey of (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium?
The InChIKey is ZHAAKTAGTVOKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O2S/c1-13-4-6-15(7-5-13)12-20(3)17-10-8-16(9-11-17)19-14(2)18/h4-11H,12H2,1-3H3/q+1.
What are the key properties of (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium?
(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium has a molecular weight of 287.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium is sourced from PubChem (CID 87630302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).