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

C18H28O3S — CID 21449471

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C18H28O3S/c1-16(2,3)12-9-11(22-18(7,8)15(20)21)10-13(14(12)19)17(4,5)6/h9-10,19H,1-8H3,(H,20,21)
InChIKeyYOJFGEVUDAEMTI-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.94
Rot. Bonds3

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

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 21449471) 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)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
PubChem CID21449471
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C18H28O3S/c1-16(2,3)12-9-11(22-18(7,8)15(20)21)10-13(14(12)19)17(4,5)6/h9-10,19H,1-8H3,(H,20,21)
InChIKeyYOJFGEVUDAEMTI-UHFFFAOYSA-N
XLogP4.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

CID 101108698
CID 101108698
2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
CID 139905936
[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
CID 88504067
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
CID 57066094
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid
CID 14796232
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid
CID 89228524
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid (CID 21449471) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid is CC(C)(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)sulfanyl-2-methylpropanoic acid?
The InChIKey is YOJFGEVUDAEMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-16(2,3)12-9-11(22-18(7,8)15(20)21)10-13(14(12)19)17(4,5)6/h9-10,19H,1-8H3,(H,20,21).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid?
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 324.49 g/mol, XLogP of 4.94, 3 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)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 21449471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).