2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol

C30H42N2O2S2 — CID 136672043

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

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol (PubChem CID 136672043) has the molecular formula C30H42N2O2S2 and a molecular weight of 526.81 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol
• PubChem CID: 136672043
• Molecular Formula: C30H42N2O2S2
• Molecular Weight: 526.81 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol
• SMILES: CSc1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(SC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H42N2O2S2/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6/h13-18,25-26,33-34H,9-12H2,1-8H3/b31-17-,32-18+/t25-,26-/m1/s1
• InChIKey: KNPLJMBVRGDLOO-ZHEYIGJESA-N
• XLogP: 7.99
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.81
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol?

The IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol (CID 136672043) is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol.

What is the SMILES notation for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol?

The canonical SMILES for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol is CSc1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(SC)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-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol?

The InChIKey is KNPLJMBVRGDLOO-ZHEYIGJESA-N. The full InChI is InChI=1S/C30H42N2O2S2/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6/h13-18,25-26,33-34H,9-12H2,1-8H3/b31-17-,32-18+/t25-,26-/m1/s1.

What are the key properties of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol?

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol has a molecular weight of 526.81 g/mol, XLogP of 7.99, 6 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-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol is sourced from PubChem (CID 136672043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).