(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C18H14BrF3N2O2S2 — CID 39884239

About (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884239) has the molecular formula C18H14BrF3N2O2S2 and a molecular weight of 491.35 g/mol. Its IUPAC name is (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

• Compound Name: (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
• PubChem CID: 39884239
• Molecular Formula: C18H14BrF3N2O2S2
• Molecular Weight: 491.35 g/mol
• Exact Mass: 489.96
• IUPAC Name: (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
• SMILES: O=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccc(Br)cc1F)N2c1ccc(F)cc1F
• InChI: InChI=1S/C18H14BrF3N2O2S2/c19-11-2-1-10(13(21)5-11)7-27-18-23-15-8-28(25,26)9-17(15)24(18)16-4-3-12(20)6-14(16)22/h1-6,15,17H,7-9H2/t15-,17-/m1/s1
• InChIKey: SFSTYFQBAMWXHB-NVXWUHKLSA-N
• XLogP: 4.14
• TPSA: 49.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.35
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

The IUPAC name of (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884239) is (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

What is the SMILES notation for (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

The canonical SMILES for (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccc(Br)cc1F)N2c1ccc(F)cc1F.

What is the InChIKey of (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

The InChIKey is SFSTYFQBAMWXHB-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2S2/c19-11-2-1-10(13(21)5-11)7-27-18-23-15-8-28(25,26)9-17(15)24(18)16-4-3-12(20)6-14(16)22/h1-6,15,17H,7-9H2/t15-,17-/m1/s1.

What are the key properties of (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?

(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 491.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).