2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride

C10H17Cl2STi- — CID 87975701

IUPAC2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC(C)(C)SCC1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C10H15S.2ClH.Ti/c1-10(2,3)11-8-9-6-4-5-7-9;;;/h4,6H,5,8H2,1-3H3;2*1H;/q-1;;;
InChIKeyYTKKAGJCJOKNDK-UHFFFAOYSA-N
MW288.09 g/mol
LogP4.05
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride

2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87975701) has the molecular formula C10H17Cl2STi- and a molecular weight of 288.09 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87975701
Molecular FormulaC10H17Cl2STi-
Molecular Weight288.09 g/mol
Exact Mass286.99
IUPAC Name2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC(C)(C)SCC1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C10H15S.2ClH.Ti/c1-10(2,3)11-8-9-6-4-5-7-9;;;/h4,6H,5,8H2,1-3H3;2*1H;/q-1;;;
InChIKeyYTKKAGJCJOKNDK-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride (CID 87975701) is 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride is CC(C)(C)SCC1=[C-]CC=C1.Cl.Cl.[Ti].
What is the InChIKey of 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is YTKKAGJCJOKNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15S.2ClH.Ti/c1-10(2,3)11-8-9-6-4-5-7-9;;;/h4,6H,5,8H2,1-3H3;2*1H;/q-1;;;.
What are the key properties of 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 288.09 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)cyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87975701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).