(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C7H7NOS — CID 70448187

IUPAC(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC/C=C1\C(=O)N2C=CS[C@H]12
InChIInChI=1S/C7H7NOS/c1-2-5-6(9)8-3-4-10-7(5)8/h2-4,7H,1H3/b5-2+/t7-/m1/s1
InChIKeyJXYZDBOYMQNCLI-AJCRVFRXSA-N
MW153.21 g/mol
LogP1.32
Rot. Bonds

About (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 70448187) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID70448187
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC/C=C1\C(=O)N2C=CS[C@H]12
InChIInChI=1S/C7H7NOS/c1-2-5-6(9)8-3-4-10-7(5)8/h2-4,7H,1H3/b5-2+/t7-/m1/s1
InChIKeyJXYZDBOYMQNCLI-AJCRVFRXSA-N
XLogP1.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 70448187) is (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is C/C=C1\C(=O)N2C=CS[C@H]12.
What is the InChIKey of (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is JXYZDBOYMQNCLI-AJCRVFRXSA-N. The full InChI is InChI=1S/C7H7NOS/c1-2-5-6(9)8-3-4-10-7(5)8/h2-4,7H,1H3/b5-2+/t7-/m1/s1.
What are the key properties of (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 153.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 70448187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).