2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C11H14Cl4N2O3S2 — CID 70615285

About 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 70615285) has the molecular formula C11H14Cl4N2O3S2 and a molecular weight of 428.19 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 70615285
• Molecular Formula: C11H14Cl4N2O3S2
• Molecular Weight: 428.19 g/mol
• Exact Mass: 425.92
• IUPAC Name: 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: CSCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](N)[C@@H]2SC1.Cl
• InChI: InChI=1S/C11H13Cl3N2O3S2.ClH/c1-20-2-5-3-21-9-6(15)8(17)16(9)7(5)10(18)19-4-11(12,13)14;/h6,9H,2-4,15H2,1H3;1H/t6-,9+;/m1./s1
• InChIKey: YWPWQCNPPLWJJZ-VNUWRVCDSA-N
• XLogP: 2.18
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.19
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 70615285) is 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CSCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](N)[C@@H]2SC1.Cl.

What is the InChIKey of 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is YWPWQCNPPLWJJZ-VNUWRVCDSA-N. The full InChI is InChI=1S/C11H13Cl3N2O3S2.ClH/c1-20-2-5-3-21-9-6(15)8(17)16(9)7(5)10(18)19-4-11(12,13)14;/h6,9H,2-4,15H2,1H3;1H/t6-,9+;/m1./s1.

What are the key properties of 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 428.19 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6S,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 70615285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).