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

C19H27Cl2STi — CID 87977718

IUPAC6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCC1=CC=CCC1(SC(C)(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C19H27S.2ClH.Ti/c1-15-11-9-10-14-19(15,20-17(2,3)4)18(5,6)16-12-7-8-13-16;;;/h7,9-12H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyWYMGLTXVIVIELH-UHFFFAOYSA-L
MW406.27 g/mol
LogP-0.12
Rot. Bonds3

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

6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87977718) has the molecular formula C19H27Cl2STi and a molecular weight of 406.27 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87977718
Molecular FormulaC19H27Cl2STi
Molecular Weight406.27 g/mol
Exact Mass405.07
IUPAC Name6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCC1=CC=CCC1(SC(C)(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C19H27S.2ClH.Ti/c1-15-11-9-10-14-19(15,20-17(2,3)4)18(5,6)16-12-7-8-13-16;;;/h7,9-12H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyWYMGLTXVIVIELH-UHFFFAOYSA-L
XLogP-0.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87977718) is 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-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-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride is CC1=CC=CCC1(SC(C)(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is WYMGLTXVIVIELH-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H27S.2ClH.Ti/c1-15-11-9-10-14-19(15,20-17(2,3)4)18(5,6)16-12-7-8-13-16;;;/h7,9-12H,8,14H2,1-6H3;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-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 406.27 g/mol, XLogP of -0.12, 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-methylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87977718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).