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

C19H18BrFN2O2S2 — CID 39884322

IUPAC(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O2S2/c1-12-4-2-3-5-13(12)9-26-19-22-16-10-27(24,25)11-18(16)23(19)17-7-6-14(20)8-15(17)21/h2-8,16,18H,9-11H2,1H3/t16-,18+/m1/s1
InChIKeyGDIGMZRDOSSIHO-AEFFLSMTSA-N
MW469.40 g/mol
LogP4.17
Rot. Bonds3

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

(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884322) has the molecular formula C19H18BrFN2O2S2 and a molecular weight of 469.40 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884322
Molecular FormulaC19H18BrFN2O2S2
Molecular Weight469.40 g/mol
Exact Mass468.00
IUPAC Name(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O2S2/c1-12-4-2-3-5-13(12)9-26-19-22-16-10-27(24,25)11-18(16)23(19)17-7-6-14(20)8-15(17)21/h2-8,16,18H,9-11H2,1H3/t16-,18+/m1/s1
InChIKeyGDIGMZRDOSSIHO-AEFFLSMTSA-N
XLogP4.17
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884322) is (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F.
What is the InChIKey of (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is GDIGMZRDOSSIHO-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H18BrFN2O2S2/c1-12-4-2-3-5-13(12)9-26-19-22-16-10-27(24,25)11-18(16)23(19)17-7-6-14(20)8-15(17)21/h2-8,16,18H,9-11H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 469.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).