3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride

C13H15Cl2OSTi — CID 174437948

IUPAC3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride
SMILESCCCCOc1ccsc1C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C13H15OS.2ClH.Ti/c1-2-3-9-14-12-8-10-15-13(12)11-6-4-5-7-11;;;/h4,6,8,10H,2-3,5,9H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyKKVRTYKODBRPQA-UHFFFAOYSA-L
MW338.10 g/mol
LogP-1.92
Rot. Bonds5

About 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride

3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride (PubChem CID 174437948) has the molecular formula C13H15Cl2OSTi and a molecular weight of 338.10 g/mol. Its IUPAC name is 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride.

Molecular Properties

Compound Name3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride
PubChem CID174437948
Molecular FormulaC13H15Cl2OSTi
Molecular Weight338.10 g/mol
Exact Mass336.97
IUPAC Name3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride
SMILESCCCCOc1ccsc1C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C13H15OS.2ClH.Ti/c1-2-3-9-14-12-8-10-15-13(12)11-6-4-5-7-11;;;/h4,6,8,10H,2-3,5,9H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyKKVRTYKODBRPQA-UHFFFAOYSA-L
XLogP-1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride?
The IUPAC name of 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride (CID 174437948) is 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride.
What is the SMILES notation for 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride?
The canonical SMILES for 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride is CCCCOc1ccsc1C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride?
The InChIKey is KKVRTYKODBRPQA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15OS.2ClH.Ti/c1-2-3-9-14-12-8-10-15-13(12)11-6-4-5-7-11;;;/h4,6,8,10H,2-3,5,9H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride?
3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride has a molecular weight of 338.10 g/mol, XLogP of -1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride is sourced from PubChem (CID 174437948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).