1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone

C13H23NOS — CID 90844163

IUPAC1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone
SMILESCCCCSCC(=O)N1C2CCCC1CC2
InChIInChI=1S/C13H23NOS/c1-2-3-9-16-10-13(15)14-11-5-4-6-12(14)8-7-11/h11-12H,2-10H2,1H3
InChIKeyYGQAZEHBJVVNGF-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.06
Rot. Bonds5

About 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone

1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone (PubChem CID 90844163) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone
PubChem CID90844163
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone
SMILESCCCCSCC(=O)N1C2CCCC1CC2
InChIInChI=1S/C13H23NOS/c1-2-3-9-16-10-13(15)14-11-5-4-6-12(14)8-7-11/h11-12H,2-10H2,1H3
InChIKeyYGQAZEHBJVVNGF-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-Dimethylpyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
CID 145867154
2-Cyclohexylsulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 5203813
4,4,4-trifluoro-1-((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 90616020
2,2,2-trifluoro-1-((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90616053
2,2,3,3,3-pentafluoro-1-((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90616093
cyclopropyl((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 76148539
1-Piperidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone
CID 23534991
1-Thia-4,8-diazaspiro[4.5]decan-3-one, 4,8-dimethyl-
CID 45096689
S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate
CID 58762877
2-[(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfanyl]acetamide;hydrochloride
CID 67758612
S-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ethanethioate
CID 72415923
4,8-Diethyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 88943876

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone (CID 90844163) is 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone is CCCCSCC(=O)N1C2CCCC1CC2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone?
The InChIKey is YGQAZEHBJVVNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-2-3-9-16-10-13(15)14-11-5-4-6-12(14)8-7-11/h11-12H,2-10H2,1H3.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone?
1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone has a molecular weight of 241.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone is sourced from PubChem (CID 90844163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).