1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride

C12H21ClN2OS — CID 154884938

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
SMILESC=CCSCC(=O)N1CC[C@H]2CC[C@@H](C1)N2.Cl
InChIInChI=1S/C12H20N2OS.ClH/c1-2-7-16-9-12(15)14-6-5-10-3-4-11(8-14)13-10;/h2,10-11,13H,1,3-9H2;1H/t10-,11+;/m1./s1
InChIKeyAZKMPZKUJAKMOE-DHXVBOOMSA-N
MW276.83 g/mol
LogP1.68
Rot. Bonds4

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride (PubChem CID 154884938) has the molecular formula C12H21ClN2OS and a molecular weight of 276.83 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
PubChem CID154884938
Molecular FormulaC12H21ClN2OS
Molecular Weight276.83 g/mol
Exact Mass276.11
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
SMILESC=CCSCC(=O)N1CC[C@H]2CC[C@@H](C1)N2.Cl
InChIInChI=1S/C12H20N2OS.ClH/c1-2-7-16-9-12(15)14-6-5-10-3-4-11(8-14)13-10;/h2,10-11,13H,1,3-9H2;1H/t10-,11+;/m1./s1
InChIKeyAZKMPZKUJAKMOE-DHXVBOOMSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.83
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
CID 119637948
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride
CID 154889834
1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
CID 119639366
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 119638279
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 119634816
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
CID 119635204
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride (CID 154884938) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride is C=CCSCC(=O)N1CC[C@H]2CC[C@@H](C1)N2.Cl.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride?
The InChIKey is AZKMPZKUJAKMOE-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H20N2OS.ClH/c1-2-7-16-9-12(15)14-6-5-10-3-4-11(8-14)13-10;/h2,10-11,13H,1,3-9H2;1H/t10-,11+;/m1./s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride has a molecular weight of 276.83 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride is sourced from PubChem (CID 154884938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).