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

C14H16O2S — CID 10490798

IUPAC(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@]12CC(=O)C[C@H](O1)[C@H](Sc1ccccc1)C2
InChIInChI=1S/C14H16O2S/c1-14-8-10(15)7-12(16-14)13(9-14)17-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13+,14+/m0/s1
InChIKeyXFWAQVVADGOHED-BFHYXJOUSA-N
MW248.35 g/mol
LogP3.06
Rot. Bonds2

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

(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 10490798) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID10490798
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@]12CC(=O)C[C@H](O1)[C@H](Sc1ccccc1)C2
InChIInChI=1S/C14H16O2S/c1-14-8-10(15)7-12(16-14)13(9-14)17-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13+,14+/m0/s1
InChIKeyXFWAQVVADGOHED-BFHYXJOUSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221
4-Methoxy-5-phenylsulfanylundecan-2-one
CID 14227224
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 15723424
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
5-Methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
CID 134874909
4-Methoxy-3-methyl-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874910
6-Cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
CID 134874912
5-Cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
CID 134874913
4-Methoxy-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874919

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one (CID 10490798) is (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one is C[C@]12CC(=O)C[C@H](O1)[C@H](Sc1ccccc1)C2.
What is the InChIKey of (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is XFWAQVVADGOHED-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H16O2S/c1-14-8-10(15)7-12(16-14)13(9-14)17-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one?
(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 248.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 10490798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).