3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one

C12H12O2S — CID 143333730

IUPAC3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one
SMILESO=C1C2CCC(Sc3ccccc3)OC12
InChIInChI=1S/C12H12O2S/c13-11-9-6-7-10(14-12(9)11)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2
InChIKeyYWWSIJVDUOUFLJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.48
Rot. Bonds2

About 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one

3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one (PubChem CID 143333730) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one.

Molecular Properties

Compound Name3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one
PubChem CID143333730
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one
SMILESO=C1C2CCC(Sc3ccccc3)OC12
InChIInChI=1S/C12H12O2S/c13-11-9-6-7-10(14-12(9)11)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2
InChIKeyYWWSIJVDUOUFLJ-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one?
The IUPAC name of 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one (CID 143333730) is 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one.
What is the SMILES notation for 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one?
The canonical SMILES for 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one is O=C1C2CCC(Sc3ccccc3)OC12.
What is the InChIKey of 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one?
The InChIKey is YWWSIJVDUOUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c13-11-9-6-7-10(14-12(9)11)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2.
What are the key properties of 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one?
3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one has a molecular weight of 220.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one is sourced from PubChem (CID 143333730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).