(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one

C11H10O3S — CID 10727737

IUPAC(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@@H]2O[C@]12[S@@](=O)c1ccccc1
InChIInChI=1S/C11H10O3S/c12-9-6-7-10-11(9,14-10)15(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2/t10-,11-,15-/m0/s1
InChIKeyAXSOBFRSOWPVOI-PGUXBMHVSA-N
MW222.26 g/mol
LogP1.25
Rot. Bonds2

About (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one

(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 10727737) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID10727737
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@@H]2O[C@]12[S@@](=O)c1ccccc1
InChIInChI=1S/C11H10O3S/c12-9-6-7-10-11(9,14-10)15(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2/t10-,11-,15-/m0/s1
InChIKeyAXSOBFRSOWPVOI-PGUXBMHVSA-N
XLogP1.25
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350296
(1R,5S)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350298
6-(Benzenesulfinyl)-2-methyloxan-3-one
CID 59942017
(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 10489986
(1S,5R)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 10585118
1-(Benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 10658455
(1S,6R)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 10681294
(2S)-6-(benzenesulfinyl)-2-methyloxan-3-one
CID 10933555
(2S,6S)-6-(benzenesulfinyl)-2-methyloxan-3-one
CID 10933558
(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 11357198
(1S,5R)-1-[(R)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 11481767
6-Oxabicyclo[3.1.0]hexan-2-one, 1-[(4-methylphenyl)sulfonyl]-
CID 12164559

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one (CID 10727737) is (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one is O=C1CC[C@@H]2O[C@]12[S@@](=O)c1ccccc1.
What is the InChIKey of (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is AXSOBFRSOWPVOI-PGUXBMHVSA-N. The full InChI is InChI=1S/C11H10O3S/c12-9-6-7-10-11(9,14-10)15(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2/t10-,11-,15-/m0/s1.
What are the key properties of (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 222.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10727737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).