[(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite

C11H15FIN3OS — CID 166122618

IUPAC[(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite
SMILESC[C@@H]1CN(SI)C[C@H](c2cnn(C3CC3)c2F)O1
InChIInChI=1S/C11H15FIN3OS/c1-7-5-15(18-13)6-10(17-7)9-4-14-16(11(9)12)8-2-3-8/h4,7-8,10H,2-3,5-6H2,1H3/t7-,10-/m1/s1
InChIKeyALMFBMPPNWDRSX-GMSGAONNSA-N
MW383.23 g/mol
LogP3.12
Rot. Bonds3

About [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite

[(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite (PubChem CID 166122618) has the molecular formula C11H15FIN3OS and a molecular weight of 383.23 g/mol. Its IUPAC name is [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite.

Molecular Properties

Compound Name[(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite
PubChem CID166122618
Molecular FormulaC11H15FIN3OS
Molecular Weight383.23 g/mol
Exact Mass383.00
IUPAC Name[(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite
SMILESC[C@@H]1CN(SI)C[C@H](c2cnn(C3CC3)c2F)O1
InChIInChI=1S/C11H15FIN3OS/c1-7-5-15(18-13)6-10(17-7)9-4-14-16(11(9)12)8-2-3-8/h4,7-8,10H,2-3,5-6H2,1H3/t7-,10-/m1/s1
InChIKeyALMFBMPPNWDRSX-GMSGAONNSA-N
XLogP3.12
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite?
The IUPAC name of [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite (CID 166122618) is [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite.
What is the SMILES notation for [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite?
The canonical SMILES for [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite is C[C@@H]1CN(SI)C[C@H](c2cnn(C3CC3)c2F)O1.
What is the InChIKey of [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite?
The InChIKey is ALMFBMPPNWDRSX-GMSGAONNSA-N. The full InChI is InChI=1S/C11H15FIN3OS/c1-7-5-15(18-13)6-10(17-7)9-4-14-16(11(9)12)8-2-3-8/h4,7-8,10H,2-3,5-6H2,1H3/t7-,10-/m1/s1.
What are the key properties of [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite?
[(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite has a molecular weight of 383.23 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methylmorpholin-4-yl] thiohypoiodite is sourced from PubChem (CID 166122618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).