1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone

C17H29NOS — CID 99808110

IUPAC1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C17H29NOS/c1-15(2)7-12-20-13-16(19)18-11-6-10-17(14-18)8-4-3-5-9-17/h3-4,15H,5-14H2,1-2H3/t17-/m1/s1
InChIKeyYQQFNJGLWQBIHL-QGZVFWFLSA-N
MW295.49 g/mol
LogP4.11
Rot. Bonds5

About 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone

1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 99808110) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
PubChem CID99808110
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C17H29NOS/c1-15(2)7-12-20-13-16(19)18-11-6-10-17(14-18)8-4-3-5-9-17/h3-4,15H,5-14H2,1-2H3/t17-/m1/s1
InChIKeyYQQFNJGLWQBIHL-QGZVFWFLSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one
CID 102557218
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
CID 95627824
(2S)-2-amino-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylbutan-1-one
CID 99852473
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 120806521
(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one
CID 124721262
2-azaspiro[5.5]undec-9-en-2-yl(1,3-thiazolidin-3-yl)methanone
CID 13141786
N-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 99808104
1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 102557219
(2R)-1-[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]-2-cyclopentyloxybutan-1-one
CID 99808068
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone (CID 99808110) is 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone is CC(C)CCSCC(=O)N1CCC[C@]2(CC=CCC2)C1.
What is the InChIKey of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is YQQFNJGLWQBIHL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H29NOS/c1-15(2)7-12-20-13-16(19)18-11-6-10-17(14-18)8-4-3-5-9-17/h3-4,15H,5-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone?
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 295.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 99808110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).