3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide

C6H9NO2S — CID 170686766

IUPAC3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide
SMILESO=S1(=O)CCC2NCC=C21
InChIInChI=1S/C6H9NO2S/c8-10(9)4-2-5-6(10)1-3-7-5/h1,5,7H,2-4H2
InChIKeyFDENWARUEIZFJP-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.34
Rot. Bonds

About 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide

3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide (PubChem CID 170686766) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide
PubChem CID170686766
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide
SMILESO=S1(=O)CCC2NCC=C21
InChIInChI=1S/C6H9NO2S/c8-10(9)4-2-5-6(10)1-3-7-5/h1,5,7H,2-4H2
InChIKeyFDENWARUEIZFJP-UHFFFAOYSA-N
XLogP-0.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide?
The IUPAC name of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide (CID 170686766) is 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide.
What is the SMILES notation for 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide?
The canonical SMILES for 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide is O=S1(=O)CCC2NCC=C21.
What is the InChIKey of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide?
The InChIKey is FDENWARUEIZFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-10(9)4-2-5-6(10)1-3-7-5/h1,5,7H,2-4H2.
What are the key properties of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide?
3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide has a molecular weight of 159.21 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]pyrrole 1,1-dioxide is sourced from PubChem (CID 170686766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).