(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one

C8H12O2S — CID 132551226

IUPAC(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCS[C@H]1CC[C@H]2C[C@@H]1OC2=O
InChIInChI=1S/C8H12O2S/c1-11-7-3-2-5-4-6(7)10-8(5)9/h5-7H,2-4H2,1H3/t5-,6-,7-/m0/s1
InChIKeyLBEPNIWCMFWPKY-ACZMJKKPSA-N
MW172.25 g/mol
LogP1.44
Rot. Bonds1

About (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one

(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 132551226) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID132551226
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCS[C@H]1CC[C@H]2C[C@@H]1OC2=O
InChIInChI=1S/C8H12O2S/c1-11-7-3-2-5-4-6(7)10-8(5)9/h5-7H,2-4H2,1H3/t5-,6-,7-/m0/s1
InChIKeyLBEPNIWCMFWPKY-ACZMJKKPSA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 132551227
(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138
(4R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 70376083
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
(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
6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
CID 91189657
3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
CID 123684123
(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 134989312
(1S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 139264961
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one
CID 23305215

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one (CID 132551226) is (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one is CS[C@H]1CC[C@H]2C[C@@H]1OC2=O.
What is the InChIKey of (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is LBEPNIWCMFWPKY-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H12O2S/c1-11-7-3-2-5-4-6(7)10-8(5)9/h5-7H,2-4H2,1H3/t5-,6-,7-/m0/s1.
What are the key properties of (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one?
(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 172.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 132551226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).