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

C18H17ClN2O2S2 — CID 39883771

IUPAC(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccccc1Cl)N2c1ccccc1
InChIInChI=1S/C18H17ClN2O2S2/c19-15-9-5-4-6-13(15)10-24-18-20-16-11-25(22,23)12-17(16)21(18)14-7-2-1-3-8-14/h1-9,16-17H,10-12H2/t16-,17-/m1/s1
InChIKeyRSDOBKJPGAIIIA-IAGOWNOFSA-N
MW392.93 g/mol
LogP3.62
Rot. Bonds3

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

(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39883771) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is (3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39883771
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccccc1Cl)N2c1ccccc1
InChIInChI=1S/C18H17ClN2O2S2/c19-15-9-5-4-6-13(15)10-24-18-20-16-11-25(22,23)12-17(16)21(18)14-7-2-1-3-8-14/h1-9,16-17H,10-12H2/t16-,17-/m1/s1
InChIKeyRSDOBKJPGAIIIA-IAGOWNOFSA-N
XLogP3.62
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39883771) is (3aS,6aS)-2-[(2-chlorophenyl)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-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccccc1Cl)N2c1ccccc1.
What is the InChIKey of (3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is RSDOBKJPGAIIIA-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c19-15-9-5-4-6-13(15)10-24-18-20-16-11-25(22,23)12-17(16)21(18)14-7-2-1-3-8-14/h1-9,16-17H,10-12H2/t16-,17-/m1/s1.
What are the key properties of (3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 392.93 g/mol, XLogP of 3.62, 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-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39883771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).