6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C14H20N2S — CID 126566036

IUPAC6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESSN1CCCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C14H20N2S/c17-16-8-4-7-13-10-15(11-14(13)16)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2
InChIKeyVBLOSHTVUHXKCE-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.43
Rot. Bonds2

About 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 126566036) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID126566036
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESSN1CCCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C14H20N2S/c17-16-8-4-7-13-10-15(11-14(13)16)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2
InChIKeyVBLOSHTVUHXKCE-UHFFFAOYSA-N
XLogP2.43
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 69031679
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
1-benzyl-3-methylpiperidine
CID 2794856
CID 59694689
CID 59694689

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 126566036) is 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is SN1CCCC2CN(Cc3ccccc3)CC21.
What is the InChIKey of 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is VBLOSHTVUHXKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c17-16-8-4-7-13-10-15(11-14(13)16)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2.
What are the key properties of 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 248.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 126566036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).