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

C9H10ClNOS — CID 67581556

IUPAC(6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2SCC(/C=C/CCl)=CN12
InChIInChI=1S/C9H10ClNOS/c10-3-1-2-7-5-11-8(12)4-9(11)13-6-7/h1-2,5,9H,3-4,6H2/b2-1+/t9-/m1/s1
InChIKeyZCVBWTHTKOMRJA-GPYPMJJRSA-N
MW215.70 g/mol
LogP1.97
Rot. Bonds2

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

(6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 67581556) has the molecular formula C9H10ClNOS and a molecular weight of 215.70 g/mol. Its IUPAC name is (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID67581556
Molecular FormulaC9H10ClNOS
Molecular Weight215.70 g/mol
Exact Mass215.02
IUPAC Name(6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2SCC(/C=C/CCl)=CN12
InChIInChI=1S/C9H10ClNOS/c10-3-1-2-7-5-11-8(12)4-9(11)13-6-7/h1-2,5,9H,3-4,6H2/b2-1+/t9-/m1/s1
InChIKeyZCVBWTHTKOMRJA-GPYPMJJRSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 67581556) is (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1C[C@H]2SCC(/C=C/CCl)=CN12.
What is the InChIKey of (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is ZCVBWTHTKOMRJA-GPYPMJJRSA-N. The full InChI is InChI=1S/C9H10ClNOS/c10-3-1-2-7-5-11-8(12)4-9(11)13-6-7/h1-2,5,9H,3-4,6H2/b2-1+/t9-/m1/s1.
What are the key properties of (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 215.70 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 67581556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).