(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H16O2S — CID 100975832

IUPAC(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(Sc3ccccc3)C=C[C@@H]1O2
InChIInChI=1S/C15H16O2S/c1-10-13-8-9-15(17-13,11(2)14(10)16)18-12-6-4-3-5-7-12/h3-11,13H,1-2H3/t10-,11-,13-,15+/m0/s1
InChIKeyAJJNUVGXXZHFSX-TZQJONAQSA-N
MW260.36 g/mol
LogP3.28
Rot. Bonds2

About (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100975832) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100975832
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(Sc3ccccc3)C=C[C@@H]1O2
InChIInChI=1S/C15H16O2S/c1-10-13-8-9-15(17-13,11(2)14(10)16)18-12-6-4-3-5-7-12/h3-11,13H,1-2H3/t10-,11-,13-,15+/m0/s1
InChIKeyAJJNUVGXXZHFSX-TZQJONAQSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 177494688
(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975547
(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350
4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167301
cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975794
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
CID 14245803
3-methyl-5-phenylsulfanyloxolane-2,4-dione
CID 121217010
[(1S,2R,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101158049
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
2-methyl-5-phenyl-2H-furan-5-carbaldehyde
CID 86646372

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100975832) is (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@]2(Sc3ccccc3)C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is AJJNUVGXXZHFSX-TZQJONAQSA-N. The full InChI is InChI=1S/C15H16O2S/c1-10-13-8-9-15(17-13,11(2)14(10)16)18-12-6-4-3-5-7-12/h3-11,13H,1-2H3/t10-,11-,13-,15+/m0/s1.
What are the key properties of (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 260.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100975832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).