(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C10H13NOS — CID 70391627

IUPAC(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CCCC1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C10H13NOS/c1-2-3-4-8-6-11-9(12)5-10(11)13-7-8/h2,6,10H,1,3-5,7H2/t10-/m1/s1
InChIKeyLJJTXKXXGISXOR-SNVBAGLBSA-N
MW195.29 g/mol
LogP2.14
Rot. Bonds3

About (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 70391627) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID70391627
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CCCC1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C10H13NOS/c1-2-3-4-8-6-11-9(12)5-10(11)13-7-8/h2,6,10H,1,3-5,7H2/t10-/m1/s1
InChIKeyLJJTXKXXGISXOR-SNVBAGLBSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 70391627) is (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C=CCCC1=CN2C(=O)C[C@H]2SC1.
What is the InChIKey of (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is LJJTXKXXGISXOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H13NOS/c1-2-3-4-8-6-11-9(12)5-10(11)13-7-8/h2,6,10H,1,3-5,7H2/t10-/m1/s1.
What are the key properties of (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 195.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 70391627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).