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

C19H20N2O2S2 — CID 39884320

IUPAC(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
InChIInChI=1S/C19H20N2O2S2/c1-14-7-5-6-8-15(14)11-24-19-20-17-12-25(22,23)13-18(17)21(19)16-9-3-2-4-10-16/h2-10,17-18H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyOVPNAJAQLCHOBY-QZTJIDSGSA-N
MW372.52 g/mol
LogP3.27
Rot. Bonds3

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

(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884320) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884320
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
InChIInChI=1S/C19H20N2O2S2/c1-14-7-5-6-8-15(14)11-24-19-20-17-12-25(22,23)13-18(17)21(19)16-9-3-2-4-10-16/h2-10,17-18H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyOVPNAJAQLCHOBY-QZTJIDSGSA-N
XLogP3.27
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-3-(4-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884342
(3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884372
(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884337
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883772
(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883771
(3aR,6aR)-3-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884327
(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884380
2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839211
(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
(3aS,6aR)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026634
(3aR,6aR)-2-[(3-fluorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883166
(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921469

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884320) is (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1.
What is the InChIKey of (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is OVPNAJAQLCHOBY-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-14-7-5-6-8-15(14)11-24-19-20-17-12-25(22,23)13-18(17)21(19)16-9-3-2-4-10-16/h2-10,17-18H,11-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 372.52 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).