4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol

C22H30O2S2 — CID 12712019

IUPAC4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(SSc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C22H30O2S2/c1-13-9-15(21(3,4)5)11-17(19(13)23)25-26-18-12-16(22(6,7)8)10-14(2)20(18)24/h9-12,23-24H,1-8H3
InChIKeyVHUISYRPKUFPBB-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.11
Rot. Bonds3

About 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol

4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol (PubChem CID 12712019) has the molecular formula C22H30O2S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol
PubChem CID12712019
Molecular FormulaC22H30O2S2
Molecular Weight390.61 g/mol
Exact Mass390.17
IUPAC Name4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(SSc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C22H30O2S2/c1-13-9-15(21(3,4)5)11-17(19(13)23)25-26-18-12-16(22(6,7)8)10-14(2)20(18)24/h9-12,23-24H,1-8H3
InChIKeyVHUISYRPKUFPBB-UHFFFAOYSA-N
XLogP7.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol
CID 118282738
2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol
CID 22600807
2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)disulfanyl]-6-methyl-4-propan-2-ylphenol
CID 139245406
4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane
CID 145389274
2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
CID 15919604
4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate
CID 157373882
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
bis(copper(1+));bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol);dichloride
CID 10898436
5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid
CID 59289695
4-tert-butyl-2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)phenol
CID 126701429
4-(2-aminopropan-2-yl)-2,6-dimethylphenol
CID 23620728
4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol
CID 23361225

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol (CID 12712019) is 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol is Cc1cc(C(C)(C)C)cc(SSc2cc(C(C)(C)C)cc(C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol?
The InChIKey is VHUISYRPKUFPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S2/c1-13-9-15(21(3,4)5)11-17(19(13)23)25-26-18-12-16(22(6,7)8)10-14(2)20(18)24/h9-12,23-24H,1-8H3.
What are the key properties of 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol?
4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol has a molecular weight of 390.61 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol is sourced from PubChem (CID 12712019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).