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

C11H20N2S — CID 66212066

IUPAC4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1C1CCSC1
InChIInChI=1S/C11H20N2S/c1-8-11-5-12-4-9(11)6-13(8)10-2-3-14-7-10/h8-12H,2-7H2,1H3
InChIKeyPDITWRCPKSAASR-UHFFFAOYSA-N
MW212.36 g/mol
LogP1.03
Rot. Bonds1

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

4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66212066) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66212066
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1C1CCSC1
InChIInChI=1S/C11H20N2S/c1-8-11-5-12-4-9(11)6-13(8)10-2-3-14-7-10/h8-12H,2-7H2,1H3
InChIKeyPDITWRCPKSAASR-UHFFFAOYSA-N
XLogP1.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66212066) is 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1C1CCSC1.
What is the InChIKey of 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is PDITWRCPKSAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-8-11-5-12-4-9(11)6-13(8)10-2-3-14-7-10/h8-12H,2-7H2,1H3.
What are the key properties of 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 212.36 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(thiolan-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66212066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).