(3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

C7H10F3NO2S — CID 136589580

IUPAC(3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]2CNC[C@@]21C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)6-4-11-3-5(6)1-2-14(6,12)13/h5,11H,1-4H2/t5-,6+/m1/s1
InChIKeySKJQMINUCINOTD-RITPCOANSA-N
MW229.22 g/mol
LogP0.33
Rot. Bonds

About (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

(3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 136589580) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID136589580
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Name(3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]2CNC[C@@]21C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)6-4-11-3-5(6)1-2-14(6,12)13/h5,11H,1-4H2/t5-,6+/m1/s1
InChIKeySKJQMINUCINOTD-RITPCOANSA-N
XLogP0.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (CID 136589580) is (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is O=S1(=O)CC[C@@H]2CNC[C@@]21C(F)(F)F.
What is the InChIKey of (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is SKJQMINUCINOTD-RITPCOANSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c8-7(9,10)6-4-11-3-5(6)1-2-14(6,12)13/h5,11H,1-4H2/t5-,6+/m1/s1.
What are the key properties of (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
(3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 229.22 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 136589580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).