2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol

C22H30O2S — CID 10522420

IUPAC2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol
SMILESCS(=O)c1ccc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C22H30O2S/c1-21(2,3)17-13-16(20(23)19(14-17)22(4,5)6)12-15-8-10-18(11-9-15)25(7)24/h8-11,13-14,23H,12H2,1-7H3
InChIKeyOSFGQIMKXCHVOS-UHFFFAOYSA-N
MW358.55 g/mol
LogP5.32
Rot. Bonds3

About 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol

2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol (PubChem CID 10522420) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol
PubChem CID10522420
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol
SMILESCS(=O)c1ccc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C22H30O2S/c1-21(2,3)17-13-16(20(23)19(14-17)22(4,5)6)12-15-8-10-18(11-9-15)25(7)24/h8-11,13-14,23H,12H2,1-7H3
InChIKeyOSFGQIMKXCHVOS-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol
CID 10790081
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
CID 156861647
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol
CID 139127127
1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one
CID 169276217
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol
CID 7445355
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol (CID 10522420) is 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol is CS(=O)c1ccc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1.
What is the InChIKey of 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol?
The InChIKey is OSFGQIMKXCHVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-21(2,3)17-13-16(20(23)19(14-17)22(4,5)6)12-15-8-10-18(11-9-15)25(7)24/h8-11,13-14,23H,12H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol?
2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol has a molecular weight of 358.55 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol is sourced from PubChem (CID 10522420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).