2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C12H19NO3S — CID 13050606

IUPAC2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(CS)C(=O)N1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-7(6-17)11(14)13-9-4-2-8(3-5-9)10(13)12(15)16/h7-10,17H,2-6H2,1H3,(H,15,16)
InChIKeyJPXTXWUQFPEXQW-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.41
Rot. Bonds3

About 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid

2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 13050606) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID13050606
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(CS)C(=O)N1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-7(6-17)11(14)13-9-4-2-8(3-5-9)10(13)12(15)16/h7-10,17H,2-6H2,1H3,(H,15,16)
InChIKeyJPXTXWUQFPEXQW-UHFFFAOYSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 13050606) is 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid is CC(CS)C(=O)N1C2CCC(CC2)C1C(=O)O.
What is the InChIKey of 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is JPXTXWUQFPEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-7(6-17)11(14)13-9-4-2-8(3-5-9)10(13)12(15)16/h7-10,17H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 13050606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).