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

C20H29Cl2STi — CID 87976625

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

6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976625) has the molecular formula C20H29Cl2STi and a molecular weight of 420.29 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

• Compound Name: 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride
• PubChem CID: 87976625
• Molecular Formula: C20H29Cl2STi
• Molecular Weight: 420.29 g/mol
• Exact Mass: 419.08
• IUPAC Name: 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride
• SMILES: CC1=CCC(SC(C)(C)C)(C(C)(C)C2=[C-]CC=C2)C(C)=C1.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C20H29S.2ClH.Ti/c1-15-12-13-20(16(2)14-15,21-18(3,4)5)19(6,7)17-10-8-9-11-17;;;/h8,10,12,14H,9,13H2,1-7H3;2*1H;/q-1;;;+3/p-2
• InChIKey: GEACVSADKCLKDA-UHFFFAOYSA-L
• XLogP: 0.27
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.29
LogP ≤ 5	0.27
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 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride?

The IUPAC name of 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976625) is 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride.

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

The canonical SMILES for 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride is CC1=CCC(SC(C)(C)C)(C(C)(C)C2=[C-]CC=C2)C(C)=C1.[Cl-].[Cl-].[Ti+3].

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

The InChIKey is GEACVSADKCLKDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29S.2ClH.Ti/c1-15-12-13-20(16(2)14-15,21-18(3,4)5)19(6,7)17-10-8-9-11-17;;;/h8,10,12,14H,9,13H2,1-7H3;2*1H;/q-1;;;+3/p-2.

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

6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 420.29 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1,3-dimethylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).