3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide

C11H20N2O4S2 — CID 43598019

IUPAC3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide
SMILESCC1CC2CNCC2N1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S2/c1-8-4-9-5-12-6-11(9)13(8)19(16,17)10-2-3-18(14,15)7-10/h8-12H,2-7H2,1H3
InChIKeyUOCMYTBRTDAWFE-UHFFFAOYSA-N
MW308.43 g/mol
LogP-0.81
Rot. Bonds2

About 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide

3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide (PubChem CID 43598019) has the molecular formula C11H20N2O4S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide
PubChem CID43598019
Molecular FormulaC11H20N2O4S2
Molecular Weight308.43 g/mol
Exact Mass308.09
IUPAC Name3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide
SMILESCC1CC2CNCC2N1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S2/c1-8-4-9-5-12-6-11(9)13(8)19(16,17)10-2-3-18(14,15)7-10/h8-12H,2-7H2,1H3
InChIKeyUOCMYTBRTDAWFE-UHFFFAOYSA-N
XLogP-0.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide (CID 43598019) is 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide is CC1CC2CNCC2N1S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide?
The InChIKey is UOCMYTBRTDAWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S2/c1-8-4-9-5-12-6-11(9)13(8)19(16,17)10-2-3-18(14,15)7-10/h8-12H,2-7H2,1H3.
What are the key properties of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide?
3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide has a molecular weight of 308.43 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide is sourced from PubChem (CID 43598019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).