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

C18H16BrFN2O2S2 — CID 39883881

IUPAC(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccccc3)N(c3ccc(Br)cc3F)[C@@H]2C1
InChIInChI=1S/C18H16BrFN2O2S2/c19-13-6-7-16(14(20)8-13)22-17-11-26(23,24)10-15(17)21-18(22)25-9-12-4-2-1-3-5-12/h1-8,15,17H,9-11H2/t15-,17+/m0/s1
InChIKeyZQMNXLUKFDJOQV-DOTOQJQBSA-N
MW455.37 g/mol
LogP3.86
Rot. Bonds3

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

(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39883881) has the molecular formula C18H16BrFN2O2S2 and a molecular weight of 455.37 g/mol. Its IUPAC name is (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39883881
Molecular FormulaC18H16BrFN2O2S2
Molecular Weight455.37 g/mol
Exact Mass453.98
IUPAC Name(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccccc3)N(c3ccc(Br)cc3F)[C@@H]2C1
InChIInChI=1S/C18H16BrFN2O2S2/c19-13-6-7-16(14(20)8-13)22-17-11-26(23,24)10-15(17)21-18(22)25-9-12-4-2-1-3-5-12/h1-8,15,17H,9-11H2/t15-,17+/m0/s1
InChIKeyZQMNXLUKFDJOQV-DOTOQJQBSA-N
XLogP3.86
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-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 (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39883881) is (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2N=C(SCc3ccccc3)N(c3ccc(Br)cc3F)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is ZQMNXLUKFDJOQV-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H16BrFN2O2S2/c19-13-6-7-16(14(20)8-13)22-17-11-26(23,24)10-15(17)21-18(22)25-9-12-4-2-1-3-5-12/h1-8,15,17H,9-11H2/t15-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 455.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39883881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).