2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride

C22H32Cl2O2STi — CID 173203929

IUPAC2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
SMILESCc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C22H30O2S.2ClH.Ti/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8;;;/h9-12,23-24H,1-8H3;2*1H;
InChIKeyVHXUHYVFSWOMJW-UHFFFAOYSA-N
MW479.34 g/mol
LogP7.30
Rot. Bonds2

About 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride

2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride (PubChem CID 173203929) has the molecular formula C22H32Cl2O2STi and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
PubChem CID173203929
Molecular FormulaC22H32Cl2O2STi
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Name2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
SMILESCc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C22H30O2S.2ClH.Ti/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8;;;/h9-12,23-24H,1-8H3;2*1H;
InChIKeyVHXUHYVFSWOMJW-UHFFFAOYSA-N
XLogP7.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
bis(copper(1+));bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol);dichloride
CID 10898436
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
2-tert-butyl-4,6-dimethylphenol
CID 87814182

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride?
The IUPAC name of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride (CID 173203929) is 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride?
The canonical SMILES for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride is Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl.Cl.[Ti].
What is the InChIKey of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride?
The InChIKey is VHXUHYVFSWOMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S.2ClH.Ti/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8;;;/h9-12,23-24H,1-8H3;2*1H;.
What are the key properties of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride?
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride has a molecular weight of 479.34 g/mol, XLogP of 7.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride is sourced from PubChem (CID 173203929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).