6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride

C14H17Cl2STi — CID 87975901

IUPAC6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCSC1(CC2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C14H17S.2ClH.Ti/c1-12-7-5-6-10-14(12,15-2)11-13-8-3-4-9-13;;;/h3,5-8H,4,10-11H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyISAZXIWIHMCFLD-UHFFFAOYSA-L
MW336.13 g/mol
LogP-1.92
Rot. Bonds3

About 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride

6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975901) has the molecular formula C14H17Cl2STi and a molecular weight of 336.13 g/mol. Its IUPAC name is 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87975901
Molecular FormulaC14H17Cl2STi
Molecular Weight336.13 g/mol
Exact Mass334.99
IUPAC Name6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCSC1(CC2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C14H17S.2ClH.Ti/c1-12-7-5-6-10-14(12,15-2)11-13-8-3-4-9-13;;;/h3,5-8H,4,10-11H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyISAZXIWIHMCFLD-UHFFFAOYSA-L
XLogP-1.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 5-1.92
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 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975901) is 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is CSC1(CC2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is ISAZXIWIHMCFLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17S.2ClH.Ti/c1-12-7-5-6-10-14(12,15-2)11-13-8-3-4-9-13;;;/h3,5-8H,4,10-11H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 336.13 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).