2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate

C25H42O3S — CID 54464585

IUPAC2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate
SMILESCCCCCCCCSCCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H42O3S/c1-8-9-10-11-12-13-15-29-16-14-28-23(27)20-17-19(24(2,3)4)18-21(22(20)26)25(5,6)7/h17-18,26H,8-16H2,1-7H3
InChIKeyXDYPNCQRMPCKRI-UHFFFAOYSA-N
MW422.68 g/mol
LogP7.24
Rot. Bonds11

About 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate

2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate (PubChem CID 54464585) has the molecular formula C25H42O3S and a molecular weight of 422.68 g/mol. Its IUPAC name is 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate.

Molecular Properties

Compound Name2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate
PubChem CID54464585
Molecular FormulaC25H42O3S
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate
SMILESCCCCCCCCSCCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H42O3S/c1-8-9-10-11-12-13-15-29-16-14-28-23(27)20-17-19(24(2,3)4)18-21(22(20)26)25(5,6)7/h17-18,26H,8-16H2,1-7H3
InChIKeyXDYPNCQRMPCKRI-UHFFFAOYSA-N
XLogP7.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
CID 175327364
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 174606335
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate?
The IUPAC name of 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate (CID 54464585) is 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate.
What is the SMILES notation for 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate?
The canonical SMILES for 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate is CCCCCCCCSCCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate?
The InChIKey is XDYPNCQRMPCKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3S/c1-8-9-10-11-12-13-15-29-16-14-28-23(27)20-17-19(24(2,3)4)18-21(22(20)26)25(5,6)7/h17-18,26H,8-16H2,1-7H3.
What are the key properties of 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate?
2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate has a molecular weight of 422.68 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate is sourced from PubChem (CID 54464585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).