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

C15H18O2S — CID 10659163

IUPAC(1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@]12CC[C@@](CSc3ccccc3)(CC(=O)C1)O2
InChIInChI=1S/C15H18O2S/c1-14-7-8-15(17-14,10-12(16)9-14)11-18-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3/t14-,15+/m1/s1
InChIKeySCXKIOAITUCDSM-CABCVRRESA-N
MW262.37 g/mol
LogP3.45
Rot. Bonds3

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

(1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 10659163) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID10659163
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@]12CC[C@@](CSc3ccccc3)(CC(=O)C1)O2
InChIInChI=1S/C15H18O2S/c1-14-7-8-15(17-14,10-12(16)9-14)11-18-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3/t14-,15+/m1/s1
InChIKeySCXKIOAITUCDSM-CABCVRRESA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
6-Cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
CID 134874912
5-Cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
CID 134874913
6-Cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
CID 134874957
4-Methoxy-3-methyl-5-phenylsulfanylundecan-2-one
CID 134875146
(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975730
2-(2-Fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909414
2-(3-Fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909417
2-(4-Fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909420
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 10870496
1-(3-Methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one
CID 10880877

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one (CID 10659163) is (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one is C[C@@]12CC[C@@](CSc3ccccc3)(CC(=O)C1)O2.
What is the InChIKey of (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is SCXKIOAITUCDSM-CABCVRRESA-N. The full InChI is InChI=1S/C15H18O2S/c1-14-7-8-15(17-14,10-12(16)9-14)11-18-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
(1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 262.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 10659163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).