2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride

C15H19Cl2STi — CID 87976088

IUPAC2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride
SMILESCCCc1ccsc1C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C15H19S.2ClH.Ti/c1-4-7-12-10-11-16-14(12)15(2,3)13-8-5-6-9-13;;;/h5,8,10-11H,4,6-7H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeySWTJJXKXYLYSRX-UHFFFAOYSA-L
MW350.16 g/mol
LogP-1.33
Rot. Bonds4

About 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride

2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride (PubChem CID 87976088) has the molecular formula C15H19Cl2STi and a molecular weight of 350.16 g/mol. Its IUPAC name is 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride.

Molecular Properties

Compound Name2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride
PubChem CID87976088
Molecular FormulaC15H19Cl2STi
Molecular Weight350.16 g/mol
Exact Mass349.01
IUPAC Name2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride
SMILESCCCc1ccsc1C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C15H19S.2ClH.Ti/c1-4-7-12-10-11-16-14(12)15(2,3)13-8-5-6-9-13;;;/h5,8,10-11H,4,6-7H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeySWTJJXKXYLYSRX-UHFFFAOYSA-L
XLogP-1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;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 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride?
The IUPAC name of 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride (CID 87976088) is 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride.
What is the SMILES notation for 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride?
The canonical SMILES for 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride is CCCc1ccsc1C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride?
The InChIKey is SWTJJXKXYLYSRX-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H19S.2ClH.Ti/c1-4-7-12-10-11-16-14(12)15(2,3)13-8-5-6-9-13;;;/h5,8,10-11H,4,6-7H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride?
2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride has a molecular weight of 350.16 g/mol, XLogP of -1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride is sourced from PubChem (CID 87976088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).