(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate

C20H26O2S — CID 102013088

IUPAC(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccsc2)cc1C(C)(C)C
InChIInChI=1S/C20H26O2S/c1-13(21)22-18-16(19(2,3)4)10-15(14-8-9-23-12-14)11-17(18)20(5,6)7/h8-12H,1-7H3
InChIKeyRYLSCZRYVAMNPU-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.94
Rot. Bonds2

About (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate

(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate (PubChem CID 102013088) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
PubChem CID102013088
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccsc2)cc1C(C)(C)C
InChIInChI=1S/C20H26O2S/c1-13(21)22-18-16(19(2,3)4)10-15(14-8-9-23-12-14)11-17(18)20(5,6)7/h8-12H,1-7H3
InChIKeyRYLSCZRYVAMNPU-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene
CID 169050308
(5-thiophen-3-yl-1,2-oxazol-3-yl) acetate
CID 174599806
[4-[3-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]-4-[(E)-2-[3,5-bis[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,6-ditert-butylphenyl] acetate
CID 101022569
[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122227163
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate
CID 10507616
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
lithium;hydride;thiophen-3-yl acetate
CID 175236484
3-methoxy-5-thiophen-3-ylphenol
CID 53220697

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate?
The IUPAC name of (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate (CID 102013088) is (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate.
What is the SMILES notation for (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate?
The canonical SMILES for (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate is CC(=O)Oc1c(C(C)(C)C)cc(-c2ccsc2)cc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate?
The InChIKey is RYLSCZRYVAMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-13(21)22-18-16(19(2,3)4)10-15(14-8-9-23-12-14)11-17(18)20(5,6)7/h8-12H,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate?
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate has a molecular weight of 330.49 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate is sourced from PubChem (CID 102013088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).