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

C18H15BrF2N2O2S2 — CID 43839561

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)CC2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3F)C2C1
InChIInChI=1S/C18H15BrF2N2O2S2/c19-12-6-5-11(14(21)7-12)8-26-18-22-15-9-27(24,25)10-17(15)23(18)16-4-2-1-3-13(16)20/h1-7,15,17H,8-10H2
InChIKeyRJUUNVZABSEBHP-UHFFFAOYSA-N
MW473.36 g/mol
LogP4.00
Rot. Bonds3

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

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839561) has the molecular formula C18H15BrF2N2O2S2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839561
Molecular FormulaC18H15BrF2N2O2S2
Molecular Weight473.36 g/mol
Exact Mass471.97
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)CC2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3F)C2C1
InChIInChI=1S/C18H15BrF2N2O2S2/c19-12-6-5-11(14(21)7-12)8-26-18-22-15-9-27(24,25)10-17(15)23(18)16-4-2-1-3-13(16)20/h1-7,15,17H,8-10H2
InChIKeyRJUUNVZABSEBHP-UHFFFAOYSA-N
XLogP4.00
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883881
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839564
(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
(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884230
(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884251
(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 94855416
(3aS,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742150
3-(4-bromo-2-fluorophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839212
1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39884248
3-(4-bromo-2-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839636
3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839602

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839561) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)CC2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3F)C2C1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is RJUUNVZABSEBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O2S2/c19-12-6-5-11(14(21)7-12)8-26-18-22-15-9-27(24,25)10-17(15)23(18)16-4-2-1-3-13(16)20/h1-7,15,17H,8-10H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 473.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).