2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol

C27H38N2O2S — CID 135507674

About 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol

2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol (PubChem CID 135507674) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol
• PubChem CID: 135507674
• Molecular Formula: C27H38N2O2S
• Molecular Weight: 454.68 g/mol
• Exact Mass: 454.27
• IUPAC Name: 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol
• SMILES: CSCC[C@@H](C/N=C/c1cccc(C(C)(C)C)c1O)/N=C/c1cccc(C(C)(C)C)c1O
• InChI: InChI=1S/C27H38N2O2S/c1-26(2,3)22-12-8-10-19(24(22)30)16-28-18-21(14-15-32-7)29-17-20-11-9-13-23(25(20)31)27(4,5)6/h8-13,16-17,21,30-31H,14-15,18H2,1-7H3/b28-16+,29-17+/t21-/m0/s1
• InChIKey: GVIYYCMFNWZBMM-KMAVATIJSA-N
• XLogP: 6.35
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol?

The IUPAC name of 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol (CID 135507674) is 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol.

What is the SMILES notation for 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol?

The canonical SMILES for 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol is CSCC[C@@H](C/N=C/c1cccc(C(C)(C)C)c1O)/N=C/c1cccc(C(C)(C)C)c1O.

What is the InChIKey of 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol?

The InChIKey is GVIYYCMFNWZBMM-KMAVATIJSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-26(2,3)22-12-8-10-19(24(22)30)16-28-18-21(14-15-32-7)29-17-20-11-9-13-23(25(20)31)27(4,5)6/h8-13,16-17,21,30-31H,14-15,18H2,1-7H3/b28-16+,29-17+/t21-/m0/s1.

What are the key properties of 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol?

2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol has a molecular weight of 454.68 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol is sourced from PubChem (CID 135507674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).