3,3-dimethylbutyl(oxo)sulfanium

C6H13OS+ — CID 174281161

IUPAC3,3-dimethylbutyl(oxo)sulfanium
SMILESCC(C)(C)CC[S+]=O
InChIInChI=1S/C6H13OS/c1-6(2,3)4-5-8-7/h4-5H2,1-3H3/q+1
InChIKeyILCPGPQQJFXIOI-UHFFFAOYSA-N
MW133.24 g/mol
LogP1.85
Rot. Bonds2

About 3,3-dimethylbutyl(oxo)sulfanium

3,3-dimethylbutyl(oxo)sulfanium (PubChem CID 174281161) has the molecular formula C6H13OS+ and a molecular weight of 133.24 g/mol. Its IUPAC name is 3,3-dimethylbutyl(oxo)sulfanium.

Molecular Properties

Compound Name3,3-dimethylbutyl(oxo)sulfanium
PubChem CID174281161
Molecular FormulaC6H13OS+
Molecular Weight133.24 g/mol
Exact Mass133.07
IUPAC Name3,3-dimethylbutyl(oxo)sulfanium
SMILESCC(C)(C)CC[S+]=O
InChIInChI=1S/C6H13OS/c1-6(2,3)4-5-8-7/h4-5H2,1-3H3/q+1
InChIKeyILCPGPQQJFXIOI-UHFFFAOYSA-N
XLogP1.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-dimethylbutyl(oxo)sulfanium?
The IUPAC name of 3,3-dimethylbutyl(oxo)sulfanium (CID 174281161) is 3,3-dimethylbutyl(oxo)sulfanium.
What is the SMILES notation for 3,3-dimethylbutyl(oxo)sulfanium?
The canonical SMILES for 3,3-dimethylbutyl(oxo)sulfanium is CC(C)(C)CC[S+]=O.
What is the InChIKey of 3,3-dimethylbutyl(oxo)sulfanium?
The InChIKey is ILCPGPQQJFXIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13OS/c1-6(2,3)4-5-8-7/h4-5H2,1-3H3/q+1.
What are the key properties of 3,3-dimethylbutyl(oxo)sulfanium?
3,3-dimethylbutyl(oxo)sulfanium has a molecular weight of 133.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl(oxo)sulfanium is sourced from PubChem (CID 174281161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).