3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C12H21NO2S — CID 90615984

IUPAC3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCOCCC(=O)N1C2CCC1CC(SC)C2
InChIInChI=1S/C12H21NO2S/c1-15-6-5-12(14)13-9-3-4-10(13)8-11(7-9)16-2/h9-11H,3-8H2,1-2H3
InChIKeyJOCMQGHPLSGDQU-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.91
Rot. Bonds4

About 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 90615984) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID90615984
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCOCCC(=O)N1C2CCC1CC(SC)C2
InChIInChI=1S/C12H21NO2S/c1-15-6-5-12(14)13-9-3-4-10(13)8-11(7-9)16-2/h9-11H,3-8H2,1-2H3
InChIKeyJOCMQGHPLSGDQU-UHFFFAOYSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 90615984) is 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is COCCC(=O)N1C2CCC1CC(SC)C2.
What is the InChIKey of 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is JOCMQGHPLSGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-15-6-5-12(14)13-9-3-4-10(13)8-11(7-9)16-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 243.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 90615984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).