2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C13H16N2O2S2 — CID 43839211

IUPAC2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=NC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C13H16N2O2S2/c1-2-18-13-14-11-8-19(16,17)9-12(11)15(13)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyVZDODMSXIRKTFL-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.78
Rot. Bonds2

About 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839211) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839211
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=NC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C13H16N2O2S2/c1-2-18-13-14-11-8-19(16,17)9-12(11)15(13)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyVZDODMSXIRKTFL-UHFFFAOYSA-N
XLogP1.78
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839211) is 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is CCSC1=NC2CS(=O)(=O)CC2N1c1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is VZDODMSXIRKTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-2-18-13-14-11-8-19(16,17)9-12(11)15(13)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 296.42 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).