1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone

C16H21NO2S — CID 90615849

IUPAC1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
SMILESCSC1CC2CCC(C1)N2C(=O)COc1ccccc1
InChIInChI=1S/C16H21NO2S/c1-20-15-9-12-7-8-13(10-15)17(12)16(18)11-19-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
InChIKeySYCASQHTZDKNEW-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.95
Rot. Bonds4

About 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone

1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone (PubChem CID 90615849) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
PubChem CID90615849
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
SMILESCSC1CC2CCC(C1)N2C(=O)COc1ccccc1
InChIInChI=1S/C16H21NO2S/c1-20-15-9-12-7-8-13(10-15)17(12)16(18)11-19-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
InChIKeySYCASQHTZDKNEW-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone with MolForge

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Related Compounds

1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridin-3-yloxyethanone
CID 90616057
2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615882
2-phenoxy-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121186339
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129409721
3-methoxy-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615984
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337565
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 122255260
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90616060
2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763604
(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615848

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone?
The IUPAC name of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone (CID 90615849) is 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone is CSC1CC2CCC(C1)N2C(=O)COc1ccccc1.
What is the InChIKey of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone?
The InChIKey is SYCASQHTZDKNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-20-15-9-12-7-8-13(10-15)17(12)16(18)11-19-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3.
What are the key properties of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone?
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone has a molecular weight of 291.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone is sourced from PubChem (CID 90615849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).