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

C22H30O2S2 — CID 54108299

IUPAC2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol
SMILESCc1c(SSc2ccc(O)c(C(C)(C)C)c2C)ccc(O)c1C(C)(C)C
InChIInChI=1S/C22H30O2S2/c1-13-17(11-9-15(23)19(13)21(3,4)5)25-26-18-12-10-16(24)20(14(18)2)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyNFHKYLRARMAKFH-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.11
Rot. Bonds3

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

2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol (PubChem CID 54108299) has the molecular formula C22H30O2S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol
PubChem CID54108299
Molecular FormulaC22H30O2S2
Molecular Weight390.61 g/mol
Exact Mass390.17
IUPAC Name2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol
SMILESCc1c(SSc2ccc(O)c(C(C)(C)C)c2C)ccc(O)c1C(C)(C)C
InChIInChI=1S/C22H30O2S2/c1-13-17(11-9-15(23)19(13)21(3,4)5)25-26-18-12-10-16(24)20(14(18)2)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyNFHKYLRARMAKFH-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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol?
The IUPAC name of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol (CID 54108299) is 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol is Cc1c(SSc2ccc(O)c(C(C)(C)C)c2C)ccc(O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol?
The InChIKey is NFHKYLRARMAKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S2/c1-13-17(11-9-15(23)19(13)21(3,4)5)25-26-18-12-10-16(24)20(14(18)2)22(6,7)8/h9-12,23-24H,1-8H3.
What are the key properties of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol?
2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-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 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol is sourced from PubChem (CID 54108299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).