2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium

C30H46Cl2O2S2Ti — CID 11192864

IUPAC2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium
SMILESCC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl
InChIInChI=1S/C30H46O2S2.2ClH.Ti/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12;;;/h15-18,31-32H,13-14H2,1-12H3;2*1H;/q;;;+2/p-2
InChIKeyYBBBOEMTSLQFSZ-UHFFFAOYSA-L
MW621.60 g/mol
LogP10.55
Rot. Bonds5

About 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium

2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium (PubChem CID 11192864) has the molecular formula C30H46Cl2O2S2Ti and a molecular weight of 621.60 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium
PubChem CID11192864
Molecular FormulaC30H46Cl2O2S2Ti
Molecular Weight621.60 g/mol
Exact Mass620.18
IUPAC Name2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium
SMILESCC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl
InChIInChI=1S/C30H46O2S2.2ClH.Ti/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12;;;/h15-18,31-32H,13-14H2,1-12H3;2*1H;/q;;;+2/p-2
InChIKeyYBBBOEMTSLQFSZ-UHFFFAOYSA-L
XLogP10.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-methylphenol;dichlorotitanium
CID 85407072
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol
CID 101353983
CID 135046337
CID 135046337
2,4-ditert-butyl-6-cyclopenta-1,3-dien-1-ylsulfanylphenol
CID 102368359
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
2-tert-butyl-6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)ethyl]-4-methylphenol;dichlorotitanium
CID 11027093
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium?
The IUPAC name of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium (CID 11192864) is 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium?
The canonical SMILES for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium is CC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium?
The InChIKey is YBBBOEMTSLQFSZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H46O2S2.2ClH.Ti/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12;;;/h15-18,31-32H,13-14H2,1-12H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium?
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium has a molecular weight of 621.60 g/mol, XLogP of 10.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium is sourced from PubChem (CID 11192864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).