1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride

C22H33Cl2STi — CID 87976764

About 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride

1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976764) has the molecular formula C22H33Cl2STi and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

• Compound Name: 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride
• PubChem CID: 87976764
• Molecular Formula: C22H33Cl2STi
• Molecular Weight: 448.35 g/mol
• Exact Mass: 447.12
• IUPAC Name: 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride
• SMILES: CC(C)(C)SC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C22H33S.2ClH.Ti/c1-19(2,3)18-15-11-12-16-22(18,23-20(4,5)6)21(7,8)17-13-9-10-14-17;;;/h9,11-13,15H,10,16H2,1-8H3;2*1H;/q-1;;;+3/p-2
• InChIKey: JZSGFEPBUPNTNH-UHFFFAOYSA-L
• XLogP: 0.91
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.35
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

The IUPAC name of 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976764) is 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride.

What is the SMILES notation for 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

The canonical SMILES for 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride is CC(C)(C)SC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].

What is the InChIKey of 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

The InChIKey is JZSGFEPBUPNTNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H33S.2ClH.Ti/c1-19(2,3)18-15-11-12-16-22(18,23-20(4,5)6)21(7,8)17-13-9-10-14-17;;;/h9,11-13,15H,10,16H2,1-8H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 448.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).