1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one

C8H13NO2S — CID 130834901

IUPAC1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CC2CC1CO2
InChIInChI=1S/C8H13NO2S/c1-5(12)8(10)9-3-7-2-6(9)4-11-7/h5-7,12H,2-4H2,1H3
InChIKeyHWOHQMMEQFBYOC-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.30
Rot. Bonds1

About 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one

1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one (PubChem CID 130834901) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one
PubChem CID130834901
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CC2CC1CO2
InChIInChI=1S/C8H13NO2S/c1-5(12)8(10)9-3-7-2-6(9)4-11-7/h5-7,12H,2-4H2,1H3
InChIKeyHWOHQMMEQFBYOC-UHFFFAOYSA-N
XLogP0.30
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
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 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one?
The IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one (CID 130834901) is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one is CC(S)C(=O)N1CC2CC1CO2.
What is the InChIKey of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one?
The InChIKey is HWOHQMMEQFBYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-5(12)8(10)9-3-7-2-6(9)4-11-7/h5-7,12H,2-4H2,1H3.
What are the key properties of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one?
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one has a molecular weight of 187.26 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one is sourced from PubChem (CID 130834901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).