6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride

C19H27Cl2STi — CID 87975760

IUPAC6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCCCSC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C19H27S.2ClH.Ti/c1-5-6-15-20-19(14-10-9-11-16(19)2)18(3,4)17-12-7-8-13-17;;;/h7,9-12H,5-6,8,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyVXOHJLWZYFVRFM-UHFFFAOYSA-L
MW406.27 g/mol
LogP-0.11
Rot. Bonds6

About 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride

6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975760) has the molecular formula C19H27Cl2STi and a molecular weight of 406.27 g/mol. Its IUPAC name is 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87975760
Molecular FormulaC19H27Cl2STi
Molecular Weight406.27 g/mol
Exact Mass405.07
IUPAC Name6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCCCSC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C19H27S.2ClH.Ti/c1-5-6-15-20-19(14-10-9-11-16(19)2)18(3,4)17-12-7-8-13-17;;;/h7,9-12H,5-6,8,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyVXOHJLWZYFVRFM-UHFFFAOYSA-L
XLogP-0.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975760) is 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride is CCCCSC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is VXOHJLWZYFVRFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H27S.2ClH.Ti/c1-5-6-15-20-19(14-10-9-11-16(19)2)18(3,4)17-12-7-8-13-17;;;/h7,9-12H,5-6,8,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 406.27 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).