(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one

C7H10O2S — CID 132551227

IUPAC(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCS[C@@H]1C[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C7H10O2S/c1-10-6-3-4-2-5(6)9-7(4)8/h4-6H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeySDZXUJBQYCFHSQ-KVQBGUIXSA-N
MW158.22 g/mol
LogP1.05
Rot. Bonds1

About (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 132551227) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID132551227
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCS[C@@H]1C[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C7H10O2S/c1-10-6-3-4-2-5(6)9-7(4)8/h4-6H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeySDZXUJBQYCFHSQ-KVQBGUIXSA-N
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 132551226
6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
CID 91189657
(4R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 70376083
(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 163645179
(3R,5R)-5-methyl-3-methylsulfanyloxolan-2-one
CID 10877260
6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one
CID 15519217
3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632
(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione
CID 162907634
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate
CID 70791219

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 132551227) is (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one is CS[C@@H]1C[C@@H]2C[C@H]1OC2=O.
What is the InChIKey of (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is SDZXUJBQYCFHSQ-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H10O2S/c1-10-6-3-4-2-5(6)9-7(4)8/h4-6H,2-3H2,1H3/t4-,5+,6+/m0/s1.
What are the key properties of (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 158.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 132551227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).