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

C20H22N2O2S2 — CID 39884380

IUPAC(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1C
InChIInChI=1S/C20H22N2O2S2/c1-14-8-9-16(10-15(14)2)11-25-20-21-18-12-26(23,24)13-19(18)22(20)17-6-4-3-5-7-17/h3-10,18-19H,11-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyXZSWAMPWEMMBAM-RTBURBONSA-N
MW386.54 g/mol
LogP3.58
Rot. Bonds3

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

(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884380) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884380
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1C
InChIInChI=1S/C20H22N2O2S2/c1-14-8-9-16(10-15(14)2)11-25-20-21-18-12-26(23,24)13-19(18)22(20)17-6-4-3-5-7-17/h3-10,18-19H,11-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyXZSWAMPWEMMBAM-RTBURBONSA-N
XLogP3.58
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839613
(3aS,6aR)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884422
(3aR,6aS)-3-(3-chlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884434
3-(3,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839615
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839522
(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884320
(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884337
(3aR,6aR)-3-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883242
(3aR,6aR)-2-[(3-fluorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883166
2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839211
(3aS,6aR)-3-(3,4-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884005
(3aS,6aS)-3-(3,4-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883108

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884380) is (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1C.
What is the InChIKey of (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is XZSWAMPWEMMBAM-RTBURBONSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-14-8-9-16(10-15(14)2)11-25-20-21-18-12-26(23,24)13-19(18)22(20)17-6-4-3-5-7-17/h3-10,18-19H,11-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 386.54 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).