5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione

C15H18ClN3O2S — CID 7298046

IUPAC5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESC[C@H]1CN(Cn2nc(-c3ccccc3Cl)oc2=S)C[C@H](C)O1
InChIInChI=1S/C15H18ClN3O2S/c1-10-7-18(8-11(2)20-10)9-19-15(22)21-14(17-19)12-5-3-4-6-13(12)16/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyWEFGLSFZGVCOSV-QWRGUYRKSA-N
MW339.85 g/mol
LogP3.59
Rot. Bonds3

About 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione

5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 7298046) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID7298046
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESC[C@H]1CN(Cn2nc(-c3ccccc3Cl)oc2=S)C[C@H](C)O1
InChIInChI=1S/C15H18ClN3O2S/c1-10-7-18(8-11(2)20-10)9-19-15(22)21-14(17-19)12-5-3-4-6-13(12)16/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyWEFGLSFZGVCOSV-QWRGUYRKSA-N
XLogP3.59
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 7298046) is 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione is C[C@H]1CN(Cn2nc(-c3ccccc3Cl)oc2=S)C[C@H](C)O1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is WEFGLSFZGVCOSV-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-10-7-18(8-11(2)20-10)9-19-15(22)21-14(17-19)12-5-3-4-6-13(12)16/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 339.85 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7298046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).