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

C15H18O2S — CID 10611520

IUPAC(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H]1C[C@@]2(CSc3ccccc3)CC(=O)C[C@@H]1O2
InChIInChI=1S/C15H18O2S/c1-11-8-15(9-12(16)7-14(11)17-15)10-18-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3/t11-,14+,15+/m1/s1
InChIKeySIUIBRLGJYWBFT-UGFHNGPFSA-N
MW262.37 g/mol
LogP3.31
Rot. Bonds3

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

(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 10611520) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID10611520
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H]1C[C@@]2(CSc3ccccc3)CC(=O)C[C@@H]1O2
InChIInChI=1S/C15H18O2S/c1-11-8-15(9-12(16)7-14(11)17-15)10-18-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3/t11-,14+,15+/m1/s1
InChIKeySIUIBRLGJYWBFT-UGFHNGPFSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-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
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
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
6-Cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
CID 134874957
6-Cyclohexyl-5-methoxy-2,2,4-trimethyl-6-phenylsulfanylhexan-3-one
CID 134874958

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one (CID 10611520) is (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one is C[C@@H]1C[C@@]2(CSc3ccccc3)CC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is SIUIBRLGJYWBFT-UGFHNGPFSA-N. The full InChI is InChI=1S/C15H18O2S/c1-11-8-15(9-12(16)7-14(11)17-15)10-18-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3/t11-,14+,15+/m1/s1.
What are the key properties of (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one?
(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 262.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 10611520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).