2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride

C24H35Cl3NOSTi — CID 174966466

IUPAC2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride
SMILESCCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[Cl-].[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H35NOS.3ClH.Ti/c1-8-13-27-21-12-10-9-11-20(21)25-16-17-14-18(23(2,3)4)15-19(22(17)26)24(5,6)7;;;;/h9-12,14-15,25-26H,8,13,16H2,1-7H3;3*1H;/q;;;;+3/p-3
InChIKeySFPXJJKSHMZQSN-UHFFFAOYSA-K
MW539.84 g/mol
LogP-1.89
Rot. Bonds6

About 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride

2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride (PubChem CID 174966466) has the molecular formula C24H35Cl3NOSTi and a molecular weight of 539.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride
PubChem CID174966466
Molecular FormulaC24H35Cl3NOSTi
Molecular Weight539.84 g/mol
Exact Mass538.10
IUPAC Name2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride
SMILESCCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[Cl-].[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H35NOS.3ClH.Ti/c1-8-13-27-21-12-10-9-11-20(21)25-16-17-14-18(23(2,3)4)15-19(22(17)26)24(5,6)7;;;;/h9-12,14-15,25-26H,8,13,16H2,1-7H3;3*1H;/q;;;;+3/p-3
InChIKeySFPXJJKSHMZQSN-UHFFFAOYSA-K
XLogP-1.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.84
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride
CID 175288400
2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
CID 101388446
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
CID 102359329
2,4-ditert-butyl-6-(2-ethylanilino)phenol
CID 86036245
4-tert-butyl-2-[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylsulfanyl]ethylsulfanylmethyl]-6-phenylphenol;4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylsulfanyl]phenyl]sulfanylmethyl]-6-phenylphenol;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylsulfanyl]ethylsulfanylmethyl]phenol;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylsulfanyl]phenyl]sulfanylmethyl]phenol;2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylsulfanyl]propylsulfanylmethyl]phenol
CID 159527588
2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol
CID 87435933
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium
CID 11192864
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid
CID 150290528
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride?
The IUPAC name of 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride (CID 174966466) is 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride.
What is the SMILES notation for 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride?
The canonical SMILES for 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride is CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[Cl-].[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride?
The InChIKey is SFPXJJKSHMZQSN-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H35NOS.3ClH.Ti/c1-8-13-27-21-12-10-9-11-20(21)25-16-17-14-18(23(2,3)4)15-19(22(17)26)24(5,6)7;;;;/h9-12,14-15,25-26H,8,13,16H2,1-7H3;3*1H;/q;;;;+3/p-3.
What are the key properties of 2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride?
2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride has a molecular weight of 539.84 g/mol, XLogP of -1.89, 6 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-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride is sourced from PubChem (CID 174966466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).