2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium

C21H27NOSTi — CID 160643890

IUPAC2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2S)c(O)c(C(C)(C)C)c1.[Ti]
InChIInChI=1S/C21H27NOS.Ti/c1-20(2,3)15-11-14(19(23)16(12-15)21(4,5)6)13-22-17-9-7-8-10-18(17)24;/h7-13,23-24H,1-6H3;/b22-13+;
InChIKeyRJNLXISPRLINEB-PNAHYYPNSA-N
MW389.39 g/mol
LogP6.02
Rot. Bonds2

About 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium

2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium (PubChem CID 160643890) has the molecular formula C21H27NOSTi and a molecular weight of 389.39 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
PubChem CID160643890
Molecular FormulaC21H27NOSTi
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2S)c(O)c(C(C)(C)C)c1.[Ti]
InChIInChI=1S/C21H27NOS.Ti/c1-20(2,3)15-11-14(19(23)16(12-15)21(4,5)6)13-22-17-9-7-8-10-18(17)24;/h7-13,23-24H,1-6H3;/b22-13+;
InChIKeyRJNLXISPRLINEB-PNAHYYPNSA-N
XLogP6.02
TPSA32.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
CID 162278985
CID 162278985
2,4-ditert-butyl-6-[(2-cyclopentylphenyl)iminomethyl]phenol
CID 137225849
2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
CID 135475785
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
CID 175778675

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium?
The IUPAC name of 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium (CID 160643890) is 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium.
What is the SMILES notation for 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium?
The canonical SMILES for 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium is CC(C)(C)c1cc(/C=N/c2ccccc2S)c(O)c(C(C)(C)C)c1.[Ti].
What is the InChIKey of 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium?
The InChIKey is RJNLXISPRLINEB-PNAHYYPNSA-N. The full InChI is InChI=1S/C21H27NOS.Ti/c1-20(2,3)15-11-14(19(23)16(12-15)21(4,5)6)13-22-17-9-7-8-10-18(17)24;/h7-13,23-24H,1-6H3;/b22-13+;.
What are the key properties of 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium?
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium has a molecular weight of 389.39 g/mol, XLogP of 6.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium is sourced from PubChem (CID 160643890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).