9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one

C10H17NOS — CID 115021820

IUPAC9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one
SMILESNCCC1C2CSCC1CC(=O)C2
InChIInChI=1S/C10H17NOS/c11-2-1-10-7-3-9(12)4-8(10)6-13-5-7/h7-8,10H,1-6,11H2
InChIKeyFNGWUYFDTROKCP-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.29
Rot. Bonds2

About 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one

9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one (PubChem CID 115021820) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one
PubChem CID115021820
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one
SMILESNCCC1C2CSCC1CC(=O)C2
InChIInChI=1S/C10H17NOS/c11-2-1-10-7-3-9(12)4-8(10)6-13-5-7/h7-8,10H,1-6,11H2
InChIKeyFNGWUYFDTROKCP-UHFFFAOYSA-N
XLogP1.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methyl-3-thiabicyclo[3.3.1]nonan-9-yl)ethanamine
CID 115021842
3-(2-aminoethyl)cyclobutan-1-one;hydrochloride
CID 121207911
bicyclo[3.2.0]heptan-3-one
CID 12550422
5-(aminomethyl)thiolan-3-one
CID 151948394
3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid
CID 115048616
tricyclo[4.2.0.02,8]octan-4-one
CID 91058293
(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine
CID 170433615
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
9-(2-aminoethyl)bicyclo[3.3.1]nonan-3-ol
CID 115016567
6-propylbicyclo[3.1.0]hexan-3-one
CID 72536529
5-(2-aminoethyl)pyrrolidin-2-one;dihydrochloride
CID 171329412
3-(2-fluoroethyl)thian-4-amine
CID 115012877

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one (CID 115021820) is 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one is NCCC1C2CSCC1CC(=O)C2.
What is the InChIKey of 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one?
The InChIKey is FNGWUYFDTROKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c11-2-1-10-7-3-9(12)4-8(10)6-13-5-7/h7-8,10H,1-6,11H2.
What are the key properties of 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one?
9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one has a molecular weight of 199.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-3-thiabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 115021820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).