3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid

C19H30O3S — CID 88752116

IUPAC3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)O)c(CCS)c(C(C)(C)C)c1O
InChIInChI=1S/C19H30O3S/c1-18(2,3)14-11-12(7-8-15(20)21)13(9-10-23)16(17(14)22)19(4,5)6/h11,22-23H,7-10H2,1-6H3,(H,20,21)
InChIKeyVWVDYFFOFMWOGO-UHFFFAOYSA-N
MW338.51 g/mol
LogP4.48
Rot. Bonds5

About 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid

3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid (PubChem CID 88752116) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
PubChem CID88752116
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)O)c(CCS)c(C(C)(C)C)c1O
InChIInChI=1S/C19H30O3S/c1-18(2,3)14-11-12(7-8-15(20)21)13(9-10-23)16(17(14)22)19(4,5)6/h11,22-23H,7-10H2,1-6H3,(H,20,21)
InChIKeyVWVDYFFOFMWOGO-UHFFFAOYSA-N
XLogP4.48
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 141134619
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid
CID 150752133
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
CID 162216305

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid (CID 88752116) is 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid is CC(C)(C)c1cc(CCC(=O)O)c(CCS)c(C(C)(C)C)c1O.
What is the InChIKey of 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid?
The InChIKey is VWVDYFFOFMWOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-18(2,3)14-11-12(7-8-15(20)21)13(9-10-23)16(17(14)22)19(4,5)6/h11,22-23H,7-10H2,1-6H3,(H,20,21).
What are the key properties of 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid?
3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid has a molecular weight of 338.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid is sourced from PubChem (CID 88752116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).