1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride

C20H29Cl2STi — CID 87975912

About 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride

1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975912) has the molecular formula C20H29Cl2STi and a molecular weight of 420.29 g/mol. Its IUPAC name is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

• Compound Name: 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
• PubChem CID: 87975912
• Molecular Formula: C20H29Cl2STi
• Molecular Weight: 420.29 g/mol
• Exact Mass: 419.08
• IUPAC Name: 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
• SMILES: CC1=CCC(CC2=[C-]CC=C2)(SC(C)C)C(C(C)(C)C)=C1.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C20H29S.2ClH.Ti/c1-15(2)21-20(14-17-9-7-8-10-17)12-11-16(3)13-18(20)19(4,5)6;;;/h7,9,11,13,15H,8,12,14H2,1-6H3;2*1H;/q-1;;;+3/p-2
• InChIKey: WWJRLFYRUMJTSN-UHFFFAOYSA-L
• XLogP: 0.27
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• 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 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

The IUPAC name of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975912) is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

What is the SMILES notation for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

The canonical SMILES for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is CC1=CCC(CC2=[C-]CC=C2)(SC(C)C)C(C(C)(C)C)=C1.[Cl-].[Cl-].[Ti+3].

What is the InChIKey of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

The InChIKey is WWJRLFYRUMJTSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29S.2ClH.Ti/c1-15(2)21-20(14-17-9-7-8-10-17)12-11-16(3)13-18(20)19(4,5)6;;;/h7,9,11,13,15H,8,12,14H2,1-6H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

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

Where does this data come from?

All data for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).