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

C13H15FN2O2S2 — CID 39742037

IUPAC(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCN1C(SCc2cccc(F)c2)=N[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H15FN2O2S2/c1-16-12-8-20(17,18)7-11(12)15-13(16)19-6-9-3-2-4-10(14)5-9/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyLIALJBVTXUSRQB-NEPJUHHUSA-N
MW314.41 g/mol
LogP1.53
Rot. Bonds2

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

(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39742037) has the molecular formula C13H15FN2O2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39742037
Molecular FormulaC13H15FN2O2S2
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC Name(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCN1C(SCc2cccc(F)c2)=N[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H15FN2O2S2/c1-16-12-8-20(17,18)7-11(12)15-13(16)19-6-9-3-2-4-10(14)5-9/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyLIALJBVTXUSRQB-NEPJUHHUSA-N
XLogP1.53
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-2-[(3-fluorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883166
2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839244
3-(2,5-dimethylphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839240
(3aS,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742150
(3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742014
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839482
(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884291
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884289
3-(4-bromo-2-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839636
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(3,5-dichlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884313
(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884523
1-[3-[(3aR,6aS)-2-[(4-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39883268

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39742037) is (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is CN1C(SCc2cccc(F)c2)=N[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is LIALJBVTXUSRQB-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15FN2O2S2/c1-16-12-8-20(17,18)7-11(12)15-13(16)19-6-9-3-2-4-10(14)5-9/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 314.41 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39742037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).