(2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione

C12H13NO3S — CID 1483431

IUPAC(2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione
SMILESCOc1ccc(N2C(=O)CS[C@H](C)C2=O)cc1
InChIInChI=1S/C12H13NO3S/c1-8-12(15)13(11(14)7-17-8)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyWCZTUKQWPLKMRM-MRVPVSSYSA-N
MW251.31 g/mol
LogP1.69
Rot. Bonds2

About (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione

(2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione (PubChem CID 1483431) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione.

Molecular Properties

Compound Name(2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione
PubChem CID1483431
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione
SMILESCOc1ccc(N2C(=O)CS[C@H](C)C2=O)cc1
InChIInChI=1S/C12H13NO3S/c1-8-12(15)13(11(14)7-17-8)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyWCZTUKQWPLKMRM-MRVPVSSYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)-2,3,3a,6a-tetrahydrothieno[2,3-c]pyrrole-4,6-dione
CID 122364121
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405
3-(4-iodophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 17384306
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
2-(4-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3577375
(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
3-(4-methoxyphenyl)-5-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762463

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione?
The IUPAC name of (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione (CID 1483431) is (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione.
What is the SMILES notation for (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione?
The canonical SMILES for (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione is COc1ccc(N2C(=O)CS[C@H](C)C2=O)cc1.
What is the InChIKey of (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione?
The InChIKey is WCZTUKQWPLKMRM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8-12(15)13(11(14)7-17-8)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione?
(2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione has a molecular weight of 251.31 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyphenyl)-2-methylthiomorpholine-3,5-dione is sourced from PubChem (CID 1483431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).