[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane

C9H17NO3S2 — CID 159464956

IUPAC[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane
SMILESO=CO[C@H]1CCN2C(=O)CC[C@H]2C1.S.S
InChIInChI=1S/C9H13NO3.2H2S/c11-6-13-8-3-4-10-7(5-8)1-2-9(10)12;;/h6-8H,1-5H2;2*1H2/t7-,8-;;/m0../s1
InChIKeyLVBGIQXLZOXPAG-FOMWZSOGSA-N
MW251.37 g/mol
LogP0.54
Rot. Bonds2

About [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane

[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane (PubChem CID 159464956) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane.

Molecular Properties

Compound Name[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane
PubChem CID159464956
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane
SMILESO=CO[C@H]1CCN2C(=O)CC[C@H]2C1.S.S
InChIInChI=1S/C9H13NO3.2H2S/c11-6-13-8-3-4-10-7(5-8)1-2-9(10)12;;/h6-8H,1-5H2;2*1H2/t7-,8-;;/m0../s1
InChIKeyLVBGIQXLZOXPAG-FOMWZSOGSA-N
XLogP0.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane?
The IUPAC name of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane (CID 159464956) is [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane.
What is the SMILES notation for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane?
The canonical SMILES for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane is O=CO[C@H]1CCN2C(=O)CC[C@H]2C1.S.S.
What is the InChIKey of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane?
The InChIKey is LVBGIQXLZOXPAG-FOMWZSOGSA-N. The full InChI is InChI=1S/C9H13NO3.2H2S/c11-6-13-8-3-4-10-7(5-8)1-2-9(10)12;;/h6-8H,1-5H2;2*1H2/t7-,8-;;/m0../s1.
What are the key properties of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane?
[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane has a molecular weight of 251.37 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate;sulfane is sourced from PubChem (CID 159464956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).