6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride

C18H25Cl2STi — CID 87975754

IUPAC6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCC1=CC=CCC1(SC(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H25S.2ClH.Ti/c1-14(2)19-18(13-9-8-10-15(18)3)17(4,5)16-11-6-7-12-16;;;/h6,8-11,14H,7,13H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeySUGMWHKIPGMKHF-UHFFFAOYSA-L
MW392.24 g/mol
LogP-0.51
Rot. Bonds4

About 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride

6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975754) has the molecular formula C18H25Cl2STi and a molecular weight of 392.24 g/mol. Its IUPAC name is 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87975754
Molecular FormulaC18H25Cl2STi
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Name6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCC1=CC=CCC1(SC(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H25S.2ClH.Ti/c1-14(2)19-18(13-9-8-10-15(18)3)17(4,5)16-11-6-7-12-16;;;/h6,8-11,14H,7,13H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeySUGMWHKIPGMKHF-UHFFFAOYSA-L
XLogP-0.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 5-0.51
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-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975754) is 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is CC1=CC=CCC1(SC(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is SUGMWHKIPGMKHF-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25S.2ClH.Ti/c1-14(2)19-18(13-9-8-10-15(18)3)17(4,5)16-11-6-7-12-16;;;/h6,8-11,14H,7,13H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 392.24 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).