1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride

C11H21ClN2OS — CID 119635041

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
SMILESCSC(C)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C11H20N2OS.ClH/c1-8(15-2)11(14)13-6-5-9-3-4-10(7-13)12-9;/h8-10,12H,3-7H2,1-2H3;1H
InChIKeyHNHHSTMHJSJURI-UHFFFAOYSA-N
MW264.82 g/mol
LogP1.51
Rot. Bonds2

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride (PubChem CID 119635041) has the molecular formula C11H21ClN2OS and a molecular weight of 264.82 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
PubChem CID119635041
Molecular FormulaC11H21ClN2OS
Molecular Weight264.82 g/mol
Exact Mass264.11
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
SMILESCSC(C)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C11H20N2OS.ClH/c1-8(15-2)11(14)13-6-5-9-3-4-10(7-13)12-9;/h8-10,12H,3-7H2,1-2H3;1H
InChIKeyHNHHSTMHJSJURI-UHFFFAOYSA-N
XLogP1.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.82
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one;hydrochloride
CID 119636556
1-(3,5-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119564190
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119635987
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
CID 119636557
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methylcyclopropyl)methanone;hydrochloride
CID 119635654
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119636007
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyrazol-1-ylpropan-1-one
CID 81426063
2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one
CID 119637690
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride (CID 119635041) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride is CSC(C)C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride?
The InChIKey is HNHHSTMHJSJURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS.ClH/c1-8(15-2)11(14)13-6-5-9-3-4-10(7-13)12-9;/h8-10,12H,3-7H2,1-2H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride has a molecular weight of 264.82 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119635041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).