dimethyl(3-oxopropyl)sulfanium

C5H11OS+ — CID 19824238

IUPACdimethyl(3-oxopropyl)sulfanium
SMILESC[S+](C)CCC=O
InChIInChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1
InChIKeyOISJAAYQHIBAQP-UHFFFAOYSA-N
MW119.21 g/mol
LogP0.45
Rot. Bonds3

About dimethyl(3-oxopropyl)sulfanium

dimethyl(3-oxopropyl)sulfanium (PubChem CID 19824238) has the molecular formula C5H11OS+ and a molecular weight of 119.21 g/mol. Its IUPAC name is dimethyl(3-oxopropyl)sulfanium.

Molecular Properties

Compound Namedimethyl(3-oxopropyl)sulfanium
PubChem CID19824238
Molecular FormulaC5H11OS+
Molecular Weight119.21 g/mol
Exact Mass119.05
IUPAC Namedimethyl(3-oxopropyl)sulfanium
SMILESC[S+](C)CCC=O
InChIInChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1
InChIKeyOISJAAYQHIBAQP-UHFFFAOYSA-N
XLogP0.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl(3-oxopropyl)sulfanium?
The IUPAC name of dimethyl(3-oxopropyl)sulfanium (CID 19824238) is dimethyl(3-oxopropyl)sulfanium.
What is the SMILES notation for dimethyl(3-oxopropyl)sulfanium?
The canonical SMILES for dimethyl(3-oxopropyl)sulfanium is C[S+](C)CCC=O.
What is the InChIKey of dimethyl(3-oxopropyl)sulfanium?
The InChIKey is OISJAAYQHIBAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1.
What are the key properties of dimethyl(3-oxopropyl)sulfanium?
dimethyl(3-oxopropyl)sulfanium has a molecular weight of 119.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(3-oxopropyl)sulfanium is sourced from PubChem (CID 19824238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).