5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H19FN2S — CID 60916683

IUPAC5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1ccc(SCCN2CC3CNCC3C2)cc1
InChIInChI=1S/C14H19FN2S/c15-13-1-3-14(4-2-13)18-6-5-17-9-11-7-16-8-12(11)10-17/h1-4,11-12,16H,5-10H2
InChIKeyNZUIBXYXRLBUCM-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.07
Rot. Bonds4

About 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 60916683) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID60916683
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1ccc(SCCN2CC3CNCC3C2)cc1
InChIInChI=1S/C14H19FN2S/c15-13-1-3-14(4-2-13)18-6-5-17-9-11-7-16-8-12(11)10-17/h1-4,11-12,16H,5-10H2
InChIKeyNZUIBXYXRLBUCM-UHFFFAOYSA-N
XLogP2.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 60916683) is 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Fc1ccc(SCCN2CC3CNCC3C2)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NZUIBXYXRLBUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c15-13-1-3-14(4-2-13)18-6-5-17-9-11-7-16-8-12(11)10-17/h1-4,11-12,16H,5-10H2.
What are the key properties of 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 266.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 60916683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).