3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C7H9NO2S — CID 18003330

IUPAC3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1CC2SCC(CO)=CN12
InChIInChI=1S/C7H9NO2S/c9-3-5-2-8-6(10)1-7(8)11-4-5/h2,7,9H,1,3-4H2
InChIKeyOLCDHLIQTOUMBO-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.17
Rot. Bonds1

About 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 18003330) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID18003330
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1CC2SCC(CO)=CN12
InChIInChI=1S/C7H9NO2S/c9-3-5-2-8-6(10)1-7(8)11-4-5/h2,7,9H,1,3-4H2
InChIKeyOLCDHLIQTOUMBO-UHFFFAOYSA-N
XLogP0.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 18003330) is 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1CC2SCC(CO)=CN12.
What is the InChIKey of 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is OLCDHLIQTOUMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-3-5-2-8-6(10)1-7(8)11-4-5/h2,7,9H,1,3-4H2.
What are the key properties of 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 171.22 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 18003330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).