1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O2S — CID 85204064

IUPAC1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCSCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C9H12O2S/c1-12-6-9-3-2-8(11-9)4-7(10)5-9/h2-3,8H,4-6H2,1H3
InChIKeyJEKQVKFFIYXEDY-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.41
Rot. Bonds2

About 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 85204064) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID85204064
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCSCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C9H12O2S/c1-12-6-9-3-2-8(11-9)4-7(10)5-9/h2-3,8H,4-6H2,1H3
InChIKeyJEKQVKFFIYXEDY-UHFFFAOYSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one 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 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 85204064) is 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CSCC12C=CC(CC(=O)C1)O2.
What is the InChIKey of 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is JEKQVKFFIYXEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-12-6-9-3-2-8(11-9)4-7(10)5-9/h2-3,8H,4-6H2,1H3.
What are the key properties of 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 184.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 85204064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).