3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium

C11H21S+ — CID 134934258

IUPAC3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium
SMILESCC1=C(C(C)(C)C)C(C)(C)[S+]1C
InChIInChI=1S/C11H21S/c1-8-9(10(2,3)4)11(5,6)12(8)7/h1-7H3/q+1
InChIKeyJETXTJGEOGRLMI-UHFFFAOYSA-N
MW185.36 g/mol
LogP3.35
Rot. Bonds

About 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium

3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium (PubChem CID 134934258) has the molecular formula C11H21S+ and a molecular weight of 185.36 g/mol. Its IUPAC name is 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium.

Molecular Properties

Compound Name3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium
PubChem CID134934258
Molecular FormulaC11H21S+
Molecular Weight185.36 g/mol
Exact Mass185.14
IUPAC Name3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium
SMILESCC1=C(C(C)(C)C)C(C)(C)[S+]1C
InChIInChI=1S/C11H21S/c1-8-9(10(2,3)4)11(5,6)12(8)7/h1-7H3/q+1
InChIKeyJETXTJGEOGRLMI-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium?
The IUPAC name of 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium (CID 134934258) is 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium.
What is the SMILES notation for 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium?
The canonical SMILES for 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium is CC1=C(C(C)(C)C)C(C)(C)[S+]1C.
What is the InChIKey of 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium?
The InChIKey is JETXTJGEOGRLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21S/c1-8-9(10(2,3)4)11(5,6)12(8)7/h1-7H3/q+1.
What are the key properties of 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium?
3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium has a molecular weight of 185.36 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,2,4-tetramethylthiet-1-ium is sourced from PubChem (CID 134934258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).