[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione

C15H20INO3S — CID 137129262

IUPAC[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione
SMILESCCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(I)c1O
InChIInChI=1S/C15H20INO3S/c1-4-19-13-6-11(5-12(16)14(13)18)15(21)17-7-9(2)20-10(3)8-17/h5-6,9-10,18H,4,7-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyZMWNANTUVVRMRJ-NXEZZACHSA-N
MW421.30 g/mol
LogP3.18
Rot. Bonds3

About [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione

[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione (PubChem CID 137129262) has the molecular formula C15H20INO3S and a molecular weight of 421.30 g/mol. Its IUPAC name is [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione.

Molecular Properties

Compound Name[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione
PubChem CID137129262
Molecular FormulaC15H20INO3S
Molecular Weight421.30 g/mol
Exact Mass421.02
IUPAC Name[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione
SMILESCCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(I)c1O
InChIInChI=1S/C15H20INO3S/c1-4-19-13-6-11(5-12(16)14(13)18)15(21)17-7-9(2)20-10(3)8-17/h5-6,9-10,18H,4,7-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyZMWNANTUVVRMRJ-NXEZZACHSA-N
XLogP3.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione?
The IUPAC name of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione (CID 137129262) is [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione.
What is the SMILES notation for [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione?
The canonical SMILES for [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione is CCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(I)c1O.
What is the InChIKey of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione?
The InChIKey is ZMWNANTUVVRMRJ-NXEZZACHSA-N. The full InChI is InChI=1S/C15H20INO3S/c1-4-19-13-6-11(5-12(16)14(13)18)15(21)17-7-9(2)20-10(3)8-17/h5-6,9-10,18H,4,7-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione?
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione has a molecular weight of 421.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione is sourced from PubChem (CID 137129262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).