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

C14H14O2S — CID 138975546

IUPAC(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]12C=C[C@@H](CC(=O)[C@H]1Sc1ccccc1)O2
InChIInChI=1S/C14H14O2S/c1-14-8-7-10(16-14)9-12(15)13(14)17-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/t10-,13+,14+/m0/s1
InChIKeyMDYRUPQXIVNYRS-ZLKJLUDKSA-N
MW246.33 g/mol
LogP2.83
Rot. Bonds2

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

(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138975546) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138975546
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]12C=C[C@@H](CC(=O)[C@H]1Sc1ccccc1)O2
InChIInChI=1S/C14H14O2S/c1-14-8-7-10(16-14)9-12(15)13(14)17-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/t10-,13+,14+/m0/s1
InChIKeyMDYRUPQXIVNYRS-ZLKJLUDKSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
(1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068326
(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975547
(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975730
(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10490798
(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one
CID 10491885
(1R,5S,7S)-1-methyl-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10538533
(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
CID 10611520
1-[2-Methoxy-4-[(phenylthio)methyl]-1-cyclohex-3-enyl]ethanone
CID 15581406
(1S,2S,4S,5R)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975829
(1R,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975830

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 138975546) is (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@]12C=C[C@@H](CC(=O)[C@H]1Sc1ccccc1)O2.
What is the InChIKey of (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MDYRUPQXIVNYRS-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H14O2S/c1-14-8-7-10(16-14)9-12(15)13(14)17-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/t10-,13+,14+/m0/s1.
What are the key properties of (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 246.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138975546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).