2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one

C13H15OS+ — CID 148739854

IUPAC2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one
SMILESO=C=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C13H15OS/c14-10-13(11-15-8-4-5-9-15)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2/q+1
InChIKeyOCPTVNJDJKJREN-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.31
Rot. Bonds3

About 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one

2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one (PubChem CID 148739854) has the molecular formula C13H15OS+ and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one.

Molecular Properties

Compound Name2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one
PubChem CID148739854
Molecular FormulaC13H15OS+
Molecular Weight219.33 g/mol
Exact Mass219.08
IUPAC Name2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one
SMILESO=C=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C13H15OS/c14-10-13(11-15-8-4-5-9-15)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2/q+1
InChIKeyOCPTVNJDJKJREN-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.31
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': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one?
The IUPAC name of 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one (CID 148739854) is 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one.
What is the SMILES notation for 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one?
The canonical SMILES for 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one is O=C=C(C[S+]1CCCC1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one?
The InChIKey is OCPTVNJDJKJREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15OS/c14-10-13(11-15-8-4-5-9-15)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2/q+1.
What are the key properties of 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one?
2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one has a molecular weight of 219.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(thiolan-1-ium-1-yl)prop-1-en-1-one is sourced from PubChem (CID 148739854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).