3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane

C8H13NOS — CID 167178876

IUPAC3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane
SMILESC=C1CN2CCC2(COS)C1
InChIInChI=1S/C8H13NOS/c1-7-4-8(6-10-11)2-3-9(8)5-7/h11H,1-6H2
InChIKeyDULZBUSJRLJDQU-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.25
Rot. Bonds2

About 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane

3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane (PubChem CID 167178876) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane
PubChem CID167178876
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane
SMILESC=C1CN2CCC2(COS)C1
InChIInChI=1S/C8H13NOS/c1-7-4-8(6-10-11)2-3-9(8)5-7/h11H,1-6H2
InChIKeyDULZBUSJRLJDQU-UHFFFAOYSA-N
XLogP1.25
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane (CID 167178876) is 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane is C=C1CN2CCC2(COS)C1.
What is the InChIKey of 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane?
The InChIKey is DULZBUSJRLJDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-7-4-8(6-10-11)2-3-9(8)5-7/h11H,1-6H2.
What are the key properties of 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane?
3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane has a molecular weight of 171.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 167178876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).