2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol

C34H50N2O2S2 — CID 136672045

IUPAC2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol
SMILESCC(C)Sc1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(SC(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H50N2O2S2/c1-21(2)39-25-15-23(31(37)27(17-25)33(5,6)7)19-35-29-13-11-12-14-30(29)36-20-24-16-26(40-22(3)4)18-28(32(24)38)34(8,9)10/h15-22,29-30,37-38H,11-14H2,1-10H3/b35-19-,36-20+/t29-,30-/m1/s1
InChIKeyJZKKNRXCYALNQX-MBGSFWSTSA-N
MW582.92 g/mol
LogP9.54
Rot. Bonds8

About 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol (PubChem CID 136672045) has the molecular formula C34H50N2O2S2 and a molecular weight of 582.92 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol
PubChem CID136672045
Molecular FormulaC34H50N2O2S2
Molecular Weight582.92 g/mol
Exact Mass582.33
IUPAC Name2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol
SMILESCC(C)Sc1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(SC(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H50N2O2S2/c1-21(2)39-25-15-23(31(37)27(17-25)33(5,6)7)19-35-29-13-11-12-14-30(29)36-20-24-16-26(40-22(3)4)18-28(32(24)38)34(8,9)10/h15-22,29-30,37-38H,11-14H2,1-10H3/b35-19-,36-20+/t29-,30-/m1/s1
InChIKeyJZKKNRXCYALNQX-MBGSFWSTSA-N
XLogP9.54
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol?
The IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol (CID 136672045) is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol?
The canonical SMILES for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol is CC(C)Sc1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(SC(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol?
The InChIKey is JZKKNRXCYALNQX-MBGSFWSTSA-N. The full InChI is InChI=1S/C34H50N2O2S2/c1-21(2)39-25-15-23(31(37)27(17-25)33(5,6)7)19-35-29-13-11-12-14-30(29)36-20-24-16-26(40-22(3)4)18-28(32(24)38)34(8,9)10/h15-22,29-30,37-38H,11-14H2,1-10H3/b35-19-,36-20+/t29-,30-/m1/s1.
What are the key properties of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol?
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol has a molecular weight of 582.92 g/mol, XLogP of 9.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol is sourced from PubChem (CID 136672045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).