3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C10H15NO3S — CID 155100521

IUPAC3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)SC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C10H15NO3S/c1-6(12)15-9-4-7-2-3-8(5-9)11(7)10(13)14/h7-9H,2-5H2,1H3,(H,13,14)
InChIKeyATOVWVNMKKVWRK-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.94
Rot. Bonds1

About 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155100521) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155100521
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)SC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C10H15NO3S/c1-6(12)15-9-4-7-2-3-8(5-9)11(7)10(13)14/h7-9H,2-5H2,1H3,(H,13,14)
InChIKeyATOVWVNMKKVWRK-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155100521) is 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(=O)SC1CC2CCC(C1)N2C(=O)O.
What is the InChIKey of 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ATOVWVNMKKVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-6(12)15-9-4-7-2-3-8(5-9)11(7)10(13)14/h7-9H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155100521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).