3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol

C22H30O2S — CID 175864978

IUPAC3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol
SMILESCc1c(Sc2cc(O)cc(C(C)(C)C)c2C)cc(O)cc1C(C)(C)C
InChIInChI=1S/C22H30O2S/c1-13-17(21(3,4)5)9-15(23)11-19(13)25-20-12-16(24)10-18(14(20)2)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyZGDWOZCDGBMCKX-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.46
Rot. Bonds2

About 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol

3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol (PubChem CID 175864978) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol.

Molecular Properties

Compound Name3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol
PubChem CID175864978
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol
SMILESCc1c(Sc2cc(O)cc(C(C)(C)C)c2C)cc(O)cc1C(C)(C)C
InChIInChI=1S/C22H30O2S/c1-13-17(21(3,4)5)9-15(23)11-19(13)25-20-12-16(24)10-18(14(20)2)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyZGDWOZCDGBMCKX-UHFFFAOYSA-N
XLogP6.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
4-aminosulfanyl-3-tert-butylphenol
CID 141059626
3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxy-6-methylphenyl)ethyl]-5-methylphenol
CID 70477188
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
CID 173203929
3-tert-butyl-4-methylphenol
CID 13130216
4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-2,5-dimethylphenol
CID 59518347
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
3,5-ditert-butyl-4-ethylphenol
CID 54064796
4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
bis(copper(1+));bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol);dichloride
CID 10898436

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol?
The IUPAC name of 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol (CID 175864978) is 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol.
What is the SMILES notation for 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol?
The canonical SMILES for 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol is Cc1c(Sc2cc(O)cc(C(C)(C)C)c2C)cc(O)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol?
The InChIKey is ZGDWOZCDGBMCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-13-17(21(3,4)5)9-15(23)11-19(13)25-20-12-16(24)10-18(14(20)2)22(6,7)8/h9-12,23-24H,1-8H3.
What are the key properties of 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol?
3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol has a molecular weight of 358.55 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3-tert-butyl-5-hydroxy-2-methylphenyl)sulfanyl-4-methylphenol is sourced from PubChem (CID 175864978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).