2-ethylbut-3-ynyl(oxo)sulfanium

C6H9OS+ — CID 174641255

IUPAC2-ethylbut-3-ynyl(oxo)sulfanium
SMILESC#CC(CC)C[S+]=O
InChIInChI=1S/C6H9OS/c1-3-6(4-2)5-8-7/h1,6H,4-5H2,2H3/q+1
InChIKeyGXGHVXJMUXVEBV-UHFFFAOYSA-N
MW129.20 g/mol
LogP1.07
Rot. Bonds3

About 2-ethylbut-3-ynyl(oxo)sulfanium

2-ethylbut-3-ynyl(oxo)sulfanium (PubChem CID 174641255) has the molecular formula C6H9OS+ and a molecular weight of 129.20 g/mol. Its IUPAC name is 2-ethylbut-3-ynyl(oxo)sulfanium.

Molecular Properties

Compound Name2-ethylbut-3-ynyl(oxo)sulfanium
PubChem CID174641255
Molecular FormulaC6H9OS+
Molecular Weight129.20 g/mol
Exact Mass129.04
IUPAC Name2-ethylbut-3-ynyl(oxo)sulfanium
SMILESC#CC(CC)C[S+]=O
InChIInChI=1S/C6H9OS/c1-3-6(4-2)5-8-7/h1,6H,4-5H2,2H3/q+1
InChIKeyGXGHVXJMUXVEBV-UHFFFAOYSA-N
XLogP1.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethylbut-3-ynyl(oxo)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylbut-3-ynyl(oxo)sulfanium?
The IUPAC name of 2-ethylbut-3-ynyl(oxo)sulfanium (CID 174641255) is 2-ethylbut-3-ynyl(oxo)sulfanium.
What is the SMILES notation for 2-ethylbut-3-ynyl(oxo)sulfanium?
The canonical SMILES for 2-ethylbut-3-ynyl(oxo)sulfanium is C#CC(CC)C[S+]=O.
What is the InChIKey of 2-ethylbut-3-ynyl(oxo)sulfanium?
The InChIKey is GXGHVXJMUXVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OS/c1-3-6(4-2)5-8-7/h1,6H,4-5H2,2H3/q+1.
What are the key properties of 2-ethylbut-3-ynyl(oxo)sulfanium?
2-ethylbut-3-ynyl(oxo)sulfanium has a molecular weight of 129.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-3-ynyl(oxo)sulfanium is sourced from PubChem (CID 174641255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).