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

C28H46O4STi — CID 15245232

IUPAC2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ti]
InChIInChI=1S/C22H30O2S.2C3H8O.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;2*1-3(2)4;/h9-12,23-24H,1-8H3;2*3-4H,1-2H3;
InChIKeyRGSVFWRQZBVQLU-UHFFFAOYSA-N
MW526.61 g/mol
LogP7.23
Rot. Bonds2

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

2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium (PubChem CID 15245232) has the molecular formula C28H46O4STi and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium
PubChem CID15245232
Molecular FormulaC28H46O4STi
Molecular Weight526.61 g/mol
Exact Mass526.26
IUPAC Name2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ti]
InChIInChI=1S/C22H30O2S.2C3H8O.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;2*1-3(2)4;/h9-12,23-24H,1-8H3;2*3-4H,1-2H3;
InChIKeyRGSVFWRQZBVQLU-UHFFFAOYSA-N
XLogP7.23
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium?
The IUPAC name of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium (CID 15245232) is 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium.
What is the SMILES notation for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium?
The canonical SMILES for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ti].
What is the InChIKey of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium?
The InChIKey is RGSVFWRQZBVQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S.2C3H8O.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;2*1-3(2)4;/h9-12,23-24H,1-8H3;2*3-4H,1-2H3;.
What are the key properties of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium?
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium has a molecular weight of 526.61 g/mol, XLogP of 7.23, 2 rotatable bonds, 4 hydrogen bond donors, and 5 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;bis(propan-2-ol);titanium is sourced from PubChem (CID 15245232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).