bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride

C28H38Cl2O2STi-2 — CID 19351788

IUPACbis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride
SMILESCc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cc1csc(C=[Ti])c1.[Cl-].[Cl-]
InChIInChI=1S/2C11H16O.C6H6S.2ClH.Ti/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;1-5-3-6(2)7-4-5;;;/h2*5-7,12H,1-4H3;2-4H,1H3;2*1H;/p-2
InChIKeySKMHRFUKERCNJN-UHFFFAOYSA-L
MW557.45 g/mol
LogP1.76
Rot. Bonds1

About bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride

bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride (PubChem CID 19351788) has the molecular formula C28H38Cl2O2STi-2 and a molecular weight of 557.45 g/mol. Its IUPAC name is bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride.

Molecular Properties

Compound Namebis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride
PubChem CID19351788
Molecular FormulaC28H38Cl2O2STi-2
Molecular Weight557.45 g/mol
Exact Mass556.15
IUPAC Namebis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride
SMILESCc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cc1csc(C=[Ti])c1.[Cl-].[Cl-]
InChIInChI=1S/2C11H16O.C6H6S.2ClH.Ti/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;1-5-3-6(2)7-4-5;;;/h2*5-7,12H,1-4H3;2-4H,1H3;2*1H;/p-2
InChIKeySKMHRFUKERCNJN-UHFFFAOYSA-L
XLogP1.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride?
The IUPAC name of bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride (CID 19351788) is bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride.
What is the SMILES notation for bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride?
The canonical SMILES for bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride is Cc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cc1csc(C=[Ti])c1.[Cl-].[Cl-].
What is the InChIKey of bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride?
The InChIKey is SKMHRFUKERCNJN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16O.C6H6S.2ClH.Ti/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;1-5-3-6(2)7-4-5;;;/h2*5-7,12H,1-4H3;2-4H,1H3;2*1H;/p-2.
What are the key properties of bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride?
bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride has a molecular weight of 557.45 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride is sourced from PubChem (CID 19351788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).