9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

C15H28N2O2S — CID 62712030

IUPAC9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H28N2O2S/c1-2-16-12-10-14-4-3-5-15(11-12)17(14)13-6-8-20(18,19)9-7-13/h12-16H,2-11H2,1H3
InChIKeyUJLNJESGQKUAQW-UHFFFAOYSA-N
MW300.47 g/mol
LogP1.56
Rot. Bonds3

About 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62712030) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62712030
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H28N2O2S/c1-2-16-12-10-14-4-3-5-15(11-12)17(14)13-6-8-20(18,19)9-7-13/h12-16H,2-11H2,1H3
InChIKeyUJLNJESGQKUAQW-UHFFFAOYSA-N
XLogP1.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 62712030) is 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is CCNC1CC2CCCC(C1)N2C1CCS(=O)(=O)CC1.
What is the InChIKey of 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is UJLNJESGQKUAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-2-16-12-10-14-4-3-5-15(11-12)17(14)13-6-8-20(18,19)9-7-13/h12-16H,2-11H2,1H3.
What are the key properties of 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 300.47 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-dioxothian-4-yl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62712030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).