1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide

C7H13NO2S — CID 118906448

IUPAC1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
SMILESCN1CCC2CS(=O)(=O)CC21
InChIInChI=1S/C7H13NO2S/c1-8-3-2-6-4-11(9,10)5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyYSAMUIDGAMCRBL-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.26
Rot. Bonds

About 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide

1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide (PubChem CID 118906448) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide.

Molecular Properties

Compound Name1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
PubChem CID118906448
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
SMILESCN1CCC2CS(=O)(=O)CC21
InChIInChI=1S/C7H13NO2S/c1-8-3-2-6-4-11(9,10)5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyYSAMUIDGAMCRBL-UHFFFAOYSA-N
XLogP-0.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
The IUPAC name of 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide (CID 118906448) is 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide.
What is the SMILES notation for 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
The canonical SMILES for 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide is CN1CCC2CS(=O)(=O)CC21.
What is the InChIKey of 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
The InChIKey is YSAMUIDGAMCRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-8-3-2-6-4-11(9,10)5-7(6)8/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide has a molecular weight of 175.25 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide is sourced from PubChem (CID 118906448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).