(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one

C12H12O3S — CID 10489986

IUPAC(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCC[C@@H]2O[C@]12[S@@](=O)c1ccccc1
InChIInChI=1S/C12H12O3S/c13-10-7-4-8-11-12(10,15-11)16(14)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2/t11-,12-,16-/m0/s1
InChIKeyIHWYUOLNOVZIIH-MKBNYLNASA-N
MW236.29 g/mol
LogP1.64
Rot. Bonds2

About (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one

(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 10489986) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID10489986
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCC[C@@H]2O[C@]12[S@@](=O)c1ccccc1
InChIInChI=1S/C12H12O3S/c13-10-7-4-8-11-12(10,15-11)16(14)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2/t11-,12-,16-/m0/s1
InChIKeyIHWYUOLNOVZIIH-MKBNYLNASA-N
XLogP1.64
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.64
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,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134925576
(1R,6S)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134925724
3-Phenylsulfanyl-2-oxabicyclo[4.1.0]heptan-7-one
CID 143333730
(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
(1R,4R,5S)-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 10680449
(1S,6R)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 10681294
(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 10727737

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one (CID 10489986) is (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one is O=C1CCC[C@@H]2O[C@]12[S@@](=O)c1ccccc1.
What is the InChIKey of (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is IHWYUOLNOVZIIH-MKBNYLNASA-N. The full InChI is InChI=1S/C12H12O3S/c13-10-7-4-8-11-12(10,15-11)16(14)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2/t11-,12-,16-/m0/s1.
What are the key properties of (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 236.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10489986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).