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

C20H22N2O2S2 — CID 43839465

IUPAC2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccccc3)=NC3CS(=O)(=O)CC32)c(C)c1
InChIInChI=1S/C20H22N2O2S2/c1-14-8-9-18(15(2)10-14)22-19-13-26(23,24)12-17(19)21-20(22)25-11-16-6-4-3-5-7-16/h3-10,17,19H,11-13H2,1-2H3
InChIKeyLDDNTKXJECLREG-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.58
Rot. Bonds3

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

2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839465) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839465
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccccc3)=NC3CS(=O)(=O)CC32)c(C)c1
InChIInChI=1S/C20H22N2O2S2/c1-14-8-9-18(15(2)10-14)22-19-13-26(23,24)12-17(19)21-20(22)25-11-16-6-4-3-5-7-16/h3-10,17,19H,11-13H2,1-2H3
InChIKeyLDDNTKXJECLREG-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839465) is 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(N2C(SCc3ccccc3)=NC3CS(=O)(=O)CC32)c(C)c1.
What is the InChIKey of 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is LDDNTKXJECLREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-14-8-9-18(15(2)10-14)22-19-13-26(23,24)12-17(19)21-20(22)25-11-16-6-4-3-5-7-16/h3-10,17,19H,11-13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-benzylsulfanyl-3-(2,4-dimethylphenyl)-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 2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).