2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid

C18H28O3S — CID 21449439

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C18H28O3S/c1-8-14(16(20)21)22-11-9-12(17(2,3)4)15(19)13(10-11)18(5,6)7/h9-10,14,19H,8H2,1-7H3,(H,20,21)
InChIKeyOQGQYOUCVSVKMR-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.94
Rot. Bonds4

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid (PubChem CID 21449439) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
PubChem CID21449439
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C18H28O3S/c1-8-14(16(20)21)22-11-9-12(17(2,3)4)15(19)13(10-11)18(5,6)7/h9-10,14,19H,8H2,1-7H3,(H,20,21)
InChIKeyOQGQYOUCVSVKMR-UHFFFAOYSA-N
XLogP4.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
CID 23687694
2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
CID 54059051
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
CID 19812047
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
CID 60861617
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
CID 57066094
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid
CID 14796232

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid (CID 21449439) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid is CCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid?
The InChIKey is OQGQYOUCVSVKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-8-14(16(20)21)22-11-9-12(17(2,3)4)15(19)13(10-11)18(5,6)7/h9-10,14,19H,8H2,1-7H3,(H,20,21).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid?
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid has a molecular weight of 324.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 21449439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).