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

C21H31Cl2STi — CID 87976127

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

1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976127) has the molecular formula C21H31Cl2STi and a molecular weight of 434.32 g/mol. Its IUPAC name is 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

• Compound Name: 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
• PubChem CID: 87976127
• Molecular Formula: C21H31Cl2STi
• Molecular Weight: 434.32 g/mol
• Exact Mass: 433.10
• IUPAC Name: 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
• SMILES: CCCSC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C21H31S.2ClH.Ti/c1-7-16-22-21(20(5,6)17-12-8-9-13-17)15-11-10-14-18(21)19(2,3)4;;;/h8,10-12,14H,7,9,15-16H2,1-6H3;2*1H;/q-1;;;+3/p-2
• InChIKey: PPKAWUIDBGOOLH-UHFFFAOYSA-L
• XLogP: 0.52
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.32
LogP ≤ 5	0.52
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-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

The IUPAC name of 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976127) is 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

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

The canonical SMILES for 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is CCCSC1(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-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

The InChIKey is PPKAWUIDBGOOLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H31S.2ClH.Ti/c1-7-16-22-21(20(5,6)17-12-8-9-13-17)15-11-10-14-18(21)19(2,3)4;;;/h8,10-12,14H,7,9,15-16H2,1-6H3;2*1H;/q-1;;;+3/p-2.

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

1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 434.32 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).