1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene

C15H25S+ — CID 10090154

IUPAC1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene
SMILESC[S+]1C2(C(C)(C)C)C=CC=CC12C(C)(C)C
InChIInChI=1S/C15H25S/c1-12(2,3)14-10-8-9-11-15(14,16(14)7)13(4,5)6/h8-11H,1-7H3/q+1
InChIKeyKXHMYJSKQILGPU-UHFFFAOYSA-N
MW237.43 g/mol
LogP3.94
Rot. Bonds

About 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene

1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 10090154) has the molecular formula C15H25S+ and a molecular weight of 237.43 g/mol. Its IUPAC name is 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene
PubChem CID10090154
Molecular FormulaC15H25S+
Molecular Weight237.43 g/mol
Exact Mass237.17
IUPAC Name1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene
SMILESC[S+]1C2(C(C)(C)C)C=CC=CC12C(C)(C)C
InChIInChI=1S/C15H25S/c1-12(2,3)14-10-8-9-11-15(14,16(14)7)13(4,5)6/h8-11H,1-7H3/q+1
InChIKeyKXHMYJSKQILGPU-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-7-methylcyclohepta-1,3,5-triene
CID 90813280
1,4-ditert-butylbicyclo[2.2.1]hept-2-ene
CID 144648547
1,6-ditert-butylcyclohexa-2,4-dien-1-amine
CID 176901805
1-tert-butylcyclohexa-2,4-dien-1-amine
CID 150805435
1,2-dimethylspiro[2.4]hepta-4,6-diene
CID 13262614
6-tert-butyl-6-chlorocyclohexa-2,4-dien-1-ol
CID 69459384
5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene
CID 172558729
N-[(1-tert-butylcyclopenta-2,4-dien-1-yl)-dimethylsilyl]-2-methylpropan-2-amine
CID 54088718
5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene
CID 173162111
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 91022603
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193
4,4-ditert-butyl-3,3,5,5-tetramethylcyclopentene;ethane
CID 144805565

Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene (CID 10090154) is 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene is C[S+]1C2(C(C)(C)C)C=CC=CC12C(C)(C)C.
What is the InChIKey of 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is KXHMYJSKQILGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25S/c1-12(2,3)14-10-8-9-11-15(14,16(14)7)13(4,5)6/h8-11H,1-7H3/q+1.
What are the key properties of 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene?
1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 237.43 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-7-methyl-7-thioniabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 10090154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).