[4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate

C26H34O4S — CID 91743809

IUPAC[4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(C)=O)cc2C)cc1C(C)(C)C
InChIInChI=1S/C26H34O4S/c1-15-11-21(29-17(3)27)19(25(5,6)7)13-23(15)31-24-14-20(26(8,9)10)22(12-16(24)2)30-18(4)28/h11-14H,1-10H3
InChIKeyHJVRTJOXJRZISJ-UHFFFAOYSA-N
MW442.62 g/mol
LogP6.90
Rot. Bonds4

About [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate

[4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate (PubChem CID 91743809) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate.

Molecular Properties

Compound Name[4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate
PubChem CID91743809
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name[4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(C)=O)cc2C)cc1C(C)(C)C
InChIInChI=1S/C26H34O4S/c1-15-11-21(29-17(3)27)19(25(5,6)7)13-23(15)31-24-14-20(26(8,9)10)22(12-16(24)2)30-18(4)28/h11-14H,1-10H3
InChIKeyHJVRTJOXJRZISJ-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.90
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

3-(2-tert-Butyl-4-hydroxy-5-methyl-phenylthio)-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one
CID 54688092
5-[(2-Tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl]-6-hydroxy-2-phenyl-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54687990
5-{[2-Tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl}-6-hydroxy-2-phenyl-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54687991
5-[(2-Tert-butyl-4-methoxy-5-methylphenyl)sulfanyl]-6-hydroxy-2-phenyl-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54687992
Propanoic acid, 3-(tetradecylthio)-, 1,1'-[thiobis[2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene]] ester
CID 172942
2-(1,1-Dimethylethyl)-4-((5-(1,1-dimethylethyl)-4-hydroxy-2-methylphenyl)thio)-5-methylphenyl 3-(dodecylthio)propionate
CID 16205215
Propanoic acid, 3-(dodecylthio)-, 1,1'-[thiobis[2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene]] ester
CID 105368
5-[4-(4-Carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
CID 20523974
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
CID 54682280
5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
CID 54682302
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-3H-pyran-6-one
CID 54682305
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
CID 54688085

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate?
The IUPAC name of [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate (CID 91743809) is [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate.
What is the SMILES notation for [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate?
The canonical SMILES for [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate is CC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(C)=O)cc2C)cc1C(C)(C)C.
What is the InChIKey of [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate?
The InChIKey is HJVRTJOXJRZISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4S/c1-15-11-21(29-17(3)27)19(25(5,6)7)13-23(15)31-24-14-20(26(8,9)10)22(12-16(24)2)30-18(4)28/h11-14H,1-10H3.
What are the key properties of [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate?
[4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate has a molecular weight of 442.62 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-5-methylphenyl] acetate is sourced from PubChem (CID 91743809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).