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

C16H21Cl2STi — CID 87976267

IUPAC6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCSC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H21S.2ClH.Ti/c1-13-9-7-8-12-16(13,17-4)15(2,3)14-10-5-6-11-14;;;/h5,7-10H,6,12H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyAVESJKVDUSPJHB-UHFFFAOYSA-L
MW364.18 g/mol
LogP-1.28
Rot. Bonds3

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

6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976267) has the molecular formula C16H21Cl2STi and a molecular weight of 364.18 g/mol. Its IUPAC name is 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87976267
Molecular FormulaC16H21Cl2STi
Molecular Weight364.18 g/mol
Exact Mass363.02
IUPAC Name6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCSC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H21S.2ClH.Ti/c1-13-9-7-8-12-16(13,17-4)15(2,3)14-10-5-6-11-14;;;/h5,7-10H,6,12H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyAVESJKVDUSPJHB-UHFFFAOYSA-L
XLogP-1.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 5-1.28
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-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976267) is 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-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-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is CSC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is AVESJKVDUSPJHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H21S.2ClH.Ti/c1-13-9-7-8-12-16(13,17-4)15(2,3)14-10-5-6-11-14;;;/h5,7-10H,6,12H2,1-4H3;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-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 364.18 g/mol, XLogP of -1.28, 3 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-methylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).