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

C20H21ClN2O2S2 — CID 39884287

IUPAC(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(C)c(N2C(SCc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H21ClN2O2S2/c1-13-6-7-14(2)18(8-13)23-19-12-27(24,25)11-17(19)22-20(23)26-10-15-4-3-5-16(21)9-15/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyUNZNWGSFVHGRLP-IEBWSBKVSA-N
MW420.99 g/mol
LogP4.23
Rot. Bonds3

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

(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884287) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884287
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC Name(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(C)c(N2C(SCc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H21ClN2O2S2/c1-13-6-7-14(2)18(8-13)23-19-12-27(24,25)11-17(19)22-20(23)26-10-15-4-3-5-16(21)9-15/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyUNZNWGSFVHGRLP-IEBWSBKVSA-N
XLogP4.23
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-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,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884287) is (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(C)c(N2C(SCc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is UNZNWGSFVHGRLP-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c1-13-6-7-14(2)18(8-13)23-19-12-27(24,25)11-17(19)22-20(23)26-10-15-4-3-5-16(21)9-15/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 420.99 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).