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

C8H13Cl2OSTi- — CID 87977220

IUPAC2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCOCSC1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C8H11OS.2ClH.Ti/c1-2-9-7-10-8-5-3-4-6-8;;;/h3,5H,2,4,7H2,1H3;2*1H;/q-1;;;
InChIKeyXTYVECOCVVHCSY-UHFFFAOYSA-N
MW276.03 g/mol
LogP3.20
Rot. Bonds4

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

2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87977220) has the molecular formula C8H13Cl2OSTi- and a molecular weight of 276.03 g/mol. Its IUPAC name is 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87977220
Molecular FormulaC8H13Cl2OSTi-
Molecular Weight276.03 g/mol
Exact Mass274.95
IUPAC Name2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCOCSC1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C8H11OS.2ClH.Ti/c1-2-9-7-10-8-5-3-4-6-8;;;/h3,5H,2,4,7H2,1H3;2*1H;/q-1;;;
InChIKeyXTYVECOCVVHCSY-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.03
LogP ≤ 53.20
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride (CID 87977220) is 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride is CCOCSC1=[C-]CC=C1.Cl.Cl.[Ti].
What is the InChIKey of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is XTYVECOCVVHCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11OS.2ClH.Ti/c1-2-9-7-10-8-5-3-4-6-8;;;/h3,5H,2,4,7H2,1H3;2*1H;/q-1;;;.
What are the key properties of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 276.03 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87977220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).