[(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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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
CID 1264364
(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
CID 137022081
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126271248
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
methyl 3-ethoxy-4-hydroxy-5-iodobenzoate
CID 90422929
3-(3-amino-5-ethoxy-4-hydroxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 82071028
2-ethoxy-6-iodo-4-methylphenol
CID 131395873
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126274817
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-hydroxyphenyl)methanethione
CID 970795
(2,6-dimethylmorpholin-4-yl)-(4-methylphenyl)methanethione
CID 2957337

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).