(4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol

C9H17NO2S — CID 131974824

IUPAC(4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol
SMILESCSC1N[C@@H]2CCC1(C)OC[C@H]2O
InChIInChI=1S/C9H17NO2S/c1-9-4-3-6(7(11)5-12-9)10-8(9)13-2/h6-8,10-11H,3-5H2,1-2H3/t6-,7-,8?,9?/m1/s1
InChIKeyWZILIQDAHZWNFI-PZYMCFGQSA-N
MW203.31 g/mol
LogP0.58
Rot. Bonds1

About (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol

(4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol (PubChem CID 131974824) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol.

Molecular Properties

Compound Name(4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol
PubChem CID131974824
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol
SMILESCSC1N[C@@H]2CCC1(C)OC[C@H]2O
InChIInChI=1S/C9H17NO2S/c1-9-4-3-6(7(11)5-12-9)10-8(9)13-2/h6-8,10-11H,3-5H2,1-2H3/t6-,7-,8?,9?/m1/s1
InChIKeyWZILIQDAHZWNFI-PZYMCFGQSA-N
XLogP0.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol?
The IUPAC name of (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol (CID 131974824) is (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol.
What is the SMILES notation for (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol?
The canonical SMILES for (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol is CSC1N[C@@H]2CCC1(C)OC[C@H]2O.
What is the InChIKey of (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol?
The InChIKey is WZILIQDAHZWNFI-PZYMCFGQSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9-4-3-6(7(11)5-12-9)10-8(9)13-2/h6-8,10-11H,3-5H2,1-2H3/t6-,7-,8?,9?/m1/s1.
What are the key properties of (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol?
(4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol has a molecular weight of 203.31 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-methyl-7-methylsulfanyl-2-oxa-6-azabicyclo[3.2.2]nonan-4-ol is sourced from PubChem (CID 131974824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).