7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one

C10H18N2OS — CID 112546280

IUPAC7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one
SMILESCC(CN)N1CC2CSCC(C1)C2=O
InChIInChI=1S/C10H18N2OS/c1-7(2-11)12-3-8-5-14-6-9(4-12)10(8)13/h7-9H,2-6,11H2,1H3
InChIKeyCYSGGQUFIPGEFT-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.20
Rot. Bonds2

About 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one

7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one (PubChem CID 112546280) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one
PubChem CID112546280
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one
SMILESCC(CN)N1CC2CSCC(C1)C2=O
InChIInChI=1S/C10H18N2OS/c1-7(2-11)12-3-8-5-14-6-9(4-12)10(8)13/h7-9H,2-6,11H2,1H3
InChIKeyCYSGGQUFIPGEFT-UHFFFAOYSA-N
XLogP0.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one (CID 112546280) is 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one is CC(CN)N1CC2CSCC(C1)C2=O.
What is the InChIKey of 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is CYSGGQUFIPGEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-7(2-11)12-3-8-5-14-6-9(4-12)10(8)13/h7-9H,2-6,11H2,1H3.
What are the key properties of 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one?
7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 214.33 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminopropan-2-yl)-3-thia-7-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 112546280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).