5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione

C13H20N3O2S+ — CID 6936951

IUPAC5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](Cc2ccco2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C13H19N3O2S/c19-13-14-9-15(7-11-3-1-5-17-11)10-16(13)8-12-4-2-6-18-12/h1,3,5,12H,2,4,6-10H2,(H,14,19)/p+1/t12-/m0/s1
InChIKeyLVOBXMSCVGRHTC-LBPRGKRZSA-O
MW282.39 g/mol
LogP-0.05
Rot. Bonds4

About 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione

5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione (PubChem CID 6936951) has the molecular formula C13H20N3O2S+ and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
PubChem CID6936951
Molecular FormulaC13H20N3O2S+
Molecular Weight282.39 g/mol
Exact Mass282.13
IUPAC Name5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](Cc2ccco2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C13H19N3O2S/c19-13-14-9-15(7-11-3-1-5-17-11)10-16(13)8-12-4-2-6-18-12/h1,3,5,12H,2,4,6-10H2,(H,14,19)/p+1/t12-/m0/s1
InChIKeyLVOBXMSCVGRHTC-LBPRGKRZSA-O
XLogP-0.05
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione (CID 6936951) is 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione is S=C1NC[NH+](Cc2ccco2)CN1C[C@@H]1CCCO1.
What is the InChIKey of 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is LVOBXMSCVGRHTC-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H19N3O2S/c19-13-14-9-15(7-11-3-1-5-17-11)10-16(13)8-12-4-2-6-18-12/h1,3,5,12H,2,4,6-10H2,(H,14,19)/p+1/t12-/m0/s1.
What are the key properties of 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 282.39 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 6936951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).