(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

C11H11IN2O2S2 — CID 99643662

About (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 99643662) has the molecular formula C11H11IN2O2S2 and a molecular weight of 394.26 g/mol. Its IUPAC name is (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.

Molecular Properties

• Compound Name: (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
• PubChem CID: 99643662
• Molecular Formula: C11H11IN2O2S2
• Molecular Weight: 394.26 g/mol
• Exact Mass: 393.93
• IUPAC Name: (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
• SMILES: [H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1
• InChI: InChI=1S/C11H11IN2O2S2/c12-7-2-1-3-8(4-7)14-9-5-18(15,16)6-10(9)17-11(14)13/h1-4,9-10,13H,5-6H2/b13-11-/t9-,10+/m0/s1
• InChIKey: RKQYXKIDLNABTO-JTXQECCPSA-N
• XLogP: 1.94
• TPSA: 61.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.26
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?

The IUPAC name of (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (CID 99643662) is (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.

What is the SMILES notation for (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?

The canonical SMILES for (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is [H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1.

What is the InChIKey of (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?

The InChIKey is RKQYXKIDLNABTO-JTXQECCPSA-N. The full InChI is InChI=1S/C11H11IN2O2S2/c12-7-2-1-3-8(4-7)14-9-5-18(15,16)6-10(9)17-11(14)13/h1-4,9-10,13H,5-6H2/b13-11-/t9-,10+/m0/s1.

What are the key properties of (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?

(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 394.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 99643662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).