2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione

C13H15NO2S — CID 3817475

IUPAC2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione
SMILESCc1ccc(CN2C(=O)CSC(C)C2=O)cc1
InChIInChI=1S/C13H15NO2S/c1-9-3-5-11(6-4-9)7-14-12(15)8-17-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3
InChIKeyPOLKAYDDMGCYTM-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.99
Rot. Bonds2

About 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione

2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione (PubChem CID 3817475) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione.

Molecular Properties

Compound Name2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione
PubChem CID3817475
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione
SMILESCc1ccc(CN2C(=O)CSC(C)C2=O)cc1
InChIInChI=1S/C13H15NO2S/c1-9-3-5-11(6-4-9)7-14-12(15)8-17-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3
InChIKeyPOLKAYDDMGCYTM-UHFFFAOYSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione?
The IUPAC name of 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione (CID 3817475) is 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione.
What is the SMILES notation for 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione?
The canonical SMILES for 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione is Cc1ccc(CN2C(=O)CSC(C)C2=O)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione?
The InChIKey is POLKAYDDMGCYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9-3-5-11(6-4-9)7-14-12(15)8-17-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione?
2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione has a molecular weight of 249.33 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methylphenyl)methyl]thiomorpholine-3,5-dione is sourced from PubChem (CID 3817475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).