2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine

C7H14N2O2S — CID 84771614

IUPAC2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
SMILESNCCN1CC2CC1CS2(=O)=O
InChIInChI=1S/C7H14N2O2S/c8-1-2-9-4-7-3-6(9)5-12(7,10)11/h6-7H,1-5,8H2
InChIKeyPBEFXDIHQIJHGX-UHFFFAOYSA-N
MW190.27 g/mol
LogP-1.18
Rot. Bonds2

About 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine

2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine (PubChem CID 84771614) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
PubChem CID84771614
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
SMILESNCCN1CC2CC1CS2(=O)=O
InChIInChI=1S/C7H14N2O2S/c8-1-2-9-4-7-3-6(9)5-12(7,10)11/h6-7H,1-5,8H2
InChIKeyPBEFXDIHQIJHGX-UHFFFAOYSA-N
XLogP-1.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine (CID 84771614) is 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine is NCCN1CC2CC1CS2(=O)=O.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine?
The InChIKey is PBEFXDIHQIJHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c8-1-2-9-4-7-3-6(9)5-12(7,10)11/h6-7H,1-5,8H2.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine?
2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine has a molecular weight of 190.27 g/mol, XLogP of -1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine is sourced from PubChem (CID 84771614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).