ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C21H46N4OS2 — CID 145242294

IUPACethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC.CC.CCCN1CC2OCCN(S)C2C1.CN1CC2CCCN(S)C2C1
InChIInChI=1S/C9H18N2OS.C8H16N2S.2C2H6/c1-2-3-10-6-8-9(7-10)12-5-4-11(8)13;1-9-5-7-3-2-4-10(11)8(7)6-9;2*1-2/h8-9,13H,2-7H2,1H3;7-8,11H,2-6H2,1H3;2*1-2H3
InChIKeyLIRGXLHCBHHYMS-UHFFFAOYSA-N
MW434.76 g/mol
LogP3.54
Rot. Bonds2

About ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 145242294) has the molecular formula C21H46N4OS2 and a molecular weight of 434.76 g/mol. Its IUPAC name is ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Nameethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID145242294
Molecular FormulaC21H46N4OS2
Molecular Weight434.76 g/mol
Exact Mass434.31
IUPAC Nameethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC.CC.CCCN1CC2OCCN(S)C2C1.CN1CC2CCCN(S)C2C1
InChIInChI=1S/C9H18N2OS.C8H16N2S.2C2H6/c1-2-3-10-6-8-9(7-10)12-5-4-11(8)13;1-9-5-7-3-2-4-10(11)8(7)6-9;2*1-2/h8-9,13H,2-7H2,1H3;7-8,11H,2-6H2,1H3;2*1-2H3
InChIKeyLIRGXLHCBHHYMS-UHFFFAOYSA-N
XLogP3.54
TPSA22.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 145242294) is ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CC.CC.CCCN1CC2OCCN(S)C2C1.CN1CC2CCCN(S)C2C1.
What is the InChIKey of ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is LIRGXLHCBHHYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS.C8H16N2S.2C2H6/c1-2-3-10-6-8-9(7-10)12-5-4-11(8)13;1-9-5-7-3-2-4-10(11)8(7)6-9;2*1-2/h8-9,13H,2-7H2,1H3;7-8,11H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 434.76 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 145242294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).