[2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium

C11H17OS+ — CID 58905980

IUPAC[2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium
SMILESC[S+](C)CC(=O)C1=CC2CCC1C2
InChIInChI=1S/C11H17OS/c1-13(2)7-11(12)10-6-8-3-4-9(10)5-8/h6,8-9H,3-5,7H2,1-2H3/q+1
InChIKeyPAUNMWFXDZRLEK-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.79
Rot. Bonds3

About [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium

[2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium (PubChem CID 58905980) has the molecular formula C11H17OS+ and a molecular weight of 197.32 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium
PubChem CID58905980
Molecular FormulaC11H17OS+
Molecular Weight197.32 g/mol
Exact Mass197.10
IUPAC Name[2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium
SMILESC[S+](C)CC(=O)C1=CC2CCC1C2
InChIInChI=1S/C11H17OS/c1-13(2)7-11(12)10-6-8-3-4-9(10)5-8/h6,8-9H,3-5,7H2,1-2H3/q+1
InChIKeyPAUNMWFXDZRLEK-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.79
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 [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium (CID 58905980) is [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium is C[S+](C)CC(=O)C1=CC2CCC1C2.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium?
The InChIKey is PAUNMWFXDZRLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17OS/c1-13(2)7-11(12)10-6-8-3-4-9(10)5-8/h6,8-9H,3-5,7H2,1-2H3/q+1.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium?
[2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium has a molecular weight of 197.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium is sourced from PubChem (CID 58905980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).