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

C15H20N2O2S2 — CID 39883116

IUPAC(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C
InChIInChI=1S/C15H20N2O2S2/c1-4-20-15-16-12-8-21(18,19)9-14(12)17(15)13-7-10(2)5-6-11(13)3/h5-7,12,14H,4,8-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyFUSBUXWXJJABIO-TZMCWYRMSA-N
MW324.47 g/mol
LogP2.40
Rot. Bonds2

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

(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39883116) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39883116
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C
InChIInChI=1S/C15H20N2O2S2/c1-4-20-15-16-12-8-21(18,19)9-14(12)17(15)13-7-10(2)5-6-11(13)3/h5-7,12,14H,4,8-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyFUSBUXWXJJABIO-TZMCWYRMSA-N
XLogP2.40
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883255
(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884287
(3aS,6aR)-2-ethylsulfanyl-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883132
3-(2,5-dimethylphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839240
2-[[(3aR,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883570
(3aS,6aS)-3-(3,4-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883108
(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884018
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883740
3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839513
2-[[(3aR,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39883366
2-[[(3aR,6aS)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883528
(3aR,6aR)-3-(2,4-difluorophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883118

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39883116) is (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is CCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C.
What is the InChIKey of (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is FUSBUXWXJJABIO-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-4-20-15-16-12-8-21(18,19)9-14(12)17(15)13-7-10(2)5-6-11(13)3/h5-7,12,14H,4,8-9H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 324.47 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39883116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).