4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H22N2S — CID 66207538

IUPAC4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCSC1
InChIInChI=1S/C12H22N2S/c1-2-12-11-6-13-5-9(11)7-14(12)10-3-4-15-8-10/h9-13H,2-8H2,1H3
InChIKeyFMTPUTCEDSGWBL-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.42
Rot. Bonds2

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

4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207538) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207538
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCSC1
InChIInChI=1S/C12H22N2S/c1-2-12-11-6-13-5-9(11)7-14(12)10-3-4-15-8-10/h9-13H,2-8H2,1H3
InChIKeyFMTPUTCEDSGWBL-UHFFFAOYSA-N
XLogP1.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207538) is 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C1CCSC1.
What is the InChIKey of 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is FMTPUTCEDSGWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-12-11-6-13-5-9(11)7-14(12)10-3-4-15-8-10/h9-13H,2-8H2,1H3.
What are the key properties of 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 226.39 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).