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

C12H22N2O2S — CID 66208109

IUPAC3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide
SMILESCCC1C2CNCC2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S/c1-2-12-11-6-13-5-9(11)7-14(12)10-3-4-17(15,16)8-10/h9-13H,2-8H2,1H3
InChIKeyDRWUVPGATYVCMX-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.10
Rot. Bonds2

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

3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide (PubChem CID 66208109) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide
PubChem CID66208109
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide
SMILESCCC1C2CNCC2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S/c1-2-12-11-6-13-5-9(11)7-14(12)10-3-4-17(15,16)8-10/h9-13H,2-8H2,1H3
InChIKeyDRWUVPGATYVCMX-UHFFFAOYSA-N
XLogP0.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide (CID 66208109) is 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide is CCC1C2CNCC2CN1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide?
The InChIKey is DRWUVPGATYVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-12-11-6-13-5-9(11)7-14(12)10-3-4-17(15,16)8-10/h9-13H,2-8H2,1H3.
What are the key properties of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide?
3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide has a molecular weight of 258.39 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66208109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).