(1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one

C12H12O2S — CID 10680449

IUPAC(1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@H]2O[C@@H]1C[C@@H]2Sc1ccccc1
InChIInChI=1S/C12H12O2S/c13-9-6-11-12(7-10(9)14-11)15-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11-,12+/m1/s1
InChIKeyHYQIZQMSCWJLEX-UTUOFQBUSA-N
MW220.29 g/mol
LogP2.28
Rot. Bonds2

About (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one

(1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 10680449) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID10680449
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name(1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@H]2O[C@@H]1C[C@@H]2Sc1ccccc1
InChIInChI=1S/C12H12O2S/c13-9-6-11-12(7-10(9)14-11)15-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11-,12+/m1/s1
InChIKeyHYQIZQMSCWJLEX-UTUOFQBUSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one (CID 10680449) is (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one is O=C1C[C@H]2O[C@@H]1C[C@@H]2Sc1ccccc1.
What is the InChIKey of (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is HYQIZQMSCWJLEX-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H12O2S/c13-9-6-11-12(7-10(9)14-11)15-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11-,12+/m1/s1.
What are the key properties of (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 220.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10680449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).