3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione

C9H12N2O3S — CID 162720822

IUPAC3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione
SMILES[2H]CSC1COCCN1C1=CC(=O)NC1=O
InChIInChI=1S/C9H12N2O3S/c1-15-8-5-14-3-2-11(8)6-4-7(12)10-9(6)13/h4,8H,2-3,5H2,1H3,(H,10,12,13)/i1D
InChIKeyRVFUPMLLEFJWRJ-MICDWDOJSA-N
MW229.28 g/mol
LogP-0.45
Rot. Bonds3

About 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione

3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione (PubChem CID 162720822) has the molecular formula C9H12N2O3S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione
PubChem CID162720822
Molecular FormulaC9H12N2O3S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione
SMILES[2H]CSC1COCCN1C1=CC(=O)NC1=O
InChIInChI=1S/C9H12N2O3S/c1-15-8-5-14-3-2-11(8)6-4-7(12)10-9(6)13/h4,8H,2-3,5H2,1H3,(H,10,12,13)/i1D
InChIKeyRVFUPMLLEFJWRJ-MICDWDOJSA-N
XLogP-0.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Thiomorpholinyl maleimide
CID 129797982
3-Morpholin-4-ylpyrrole-2,5-dione
CID 17887767
3-[3-(Deuteriomethylselanyl)morpholin-4-yl]pyrrole-2,5-dione
CID 162720824
3-(2-Methylsulfanylmorpholin-4-yl)pyrrole-2,5-dione
CID 175208320
3-(2-Methylselanylmorpholin-4-yl)pyrrole-2,5-dione
CID 175213617

Frequently Asked Questions

What is the IUPAC name of 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione (CID 162720822) is 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione is [2H]CSC1COCCN1C1=CC(=O)NC1=O.
What is the InChIKey of 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione?
The InChIKey is RVFUPMLLEFJWRJ-MICDWDOJSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-15-8-5-14-3-2-11(8)6-4-7(12)10-9(6)13/h4,8H,2-3,5H2,1H3,(H,10,12,13)/i1D.
What are the key properties of 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione?
3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione has a molecular weight of 229.28 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(deuteriomethylsulfanyl)morpholin-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 162720822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).