chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H11ClN2O5S2 — CID 54500475

About chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54500475) has the molecular formula C10H11ClN2O5S2 and a molecular weight of 338.79 g/mol. Its IUPAC name is chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54500475
• Molecular Formula: C10H11ClN2O5S2
• Molecular Weight: 338.79 g/mol
• Exact Mass: 337.98
• IUPAC Name: chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCCl)N2C(=O)[C@@H](N=C=S)[C@H]2S1(=O)=O
• InChI: InChI=1S/C10H11ClN2O5S2/c1-10(2)6(9(15)18-3-11)13-7(14)5(12-4-19)8(13)20(10,16)17/h5-6,8H,3H2,1-2H3/t5-,6+,8-/m1/s1
• InChIKey: YCBKDKULKIQKGK-GKROBHDKSA-N
• XLogP: -0.06
• TPSA: 93.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.79
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54500475) is chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCCl)N2C(=O)[C@@H](N=C=S)[C@H]2S1(=O)=O.

What is the InChIKey of chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YCBKDKULKIQKGK-GKROBHDKSA-N. The full InChI is InChI=1S/C10H11ClN2O5S2/c1-10(2)6(9(15)18-3-11)13-7(14)5(12-4-19)8(13)20(10,16)17/h5-6,8H,3H2,1-2H3/t5-,6+,8-/m1/s1.

What are the key properties of chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 338.79 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54500475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).