1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

C13H12O2S — CID 71329563

IUPAC1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1OC2C=CCC1(Sc1ccccc1)C2
InChIInChI=1S/C13H12O2S/c14-12-13(8-4-5-10(9-13)15-12)16-11-6-2-1-3-7-11/h1-7,10H,8-9H2
InChIKeyPIZACEZFYQCZLP-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.79
Rot. Bonds2

About 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 71329563) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
PubChem CID71329563
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1OC2C=CCC1(Sc1ccccc1)C2
InChIInChI=1S/C13H12O2S/c14-12-13(8-4-5-10(9-13)15-12)16-11-6-2-1-3-7-11/h1-7,10H,8-9H2
InChIKeyPIZACEZFYQCZLP-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (CID 71329563) is 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is O=C1OC2C=CCC1(Sc1ccccc1)C2.
What is the InChIKey of 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is PIZACEZFYQCZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-12-13(8-4-5-10(9-13)15-12)16-11-6-2-1-3-7-11/h1-7,10H,8-9H2.
What are the key properties of 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 232.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 71329563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).