4-(3-nitrophenyl)thiomorpholine-3,5-dione

C10H8N2O4S — CID 3501787

IUPAC4-(3-nitrophenyl)thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O4S/c13-9-5-17-6-10(14)11(9)7-2-1-3-8(4-7)12(15)16/h1-4H,5-6H2
InChIKeyNVSFWMXQKRIQFA-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.20
Rot. Bonds2

About 4-(3-nitrophenyl)thiomorpholine-3,5-dione

4-(3-nitrophenyl)thiomorpholine-3,5-dione (PubChem CID 3501787) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-(3-nitrophenyl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(3-nitrophenyl)thiomorpholine-3,5-dione
PubChem CID3501787
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name4-(3-nitrophenyl)thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O4S/c13-9-5-17-6-10(14)11(9)7-2-1-3-8(4-7)12(15)16/h1-4H,5-6H2
InChIKeyNVSFWMXQKRIQFA-UHFFFAOYSA-N
XLogP1.20
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(3-nitrophenyl)thiomorpholine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
CID 66444478
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)azetidine
CID 58663764
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62817098

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)thiomorpholine-3,5-dione?
The IUPAC name of 4-(3-nitrophenyl)thiomorpholine-3,5-dione (CID 3501787) is 4-(3-nitrophenyl)thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(3-nitrophenyl)thiomorpholine-3,5-dione?
The canonical SMILES for 4-(3-nitrophenyl)thiomorpholine-3,5-dione is O=C1CSCC(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)thiomorpholine-3,5-dione?
The InChIKey is NVSFWMXQKRIQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-9-5-17-6-10(14)11(9)7-2-1-3-8(4-7)12(15)16/h1-4H,5-6H2.
What are the key properties of 4-(3-nitrophenyl)thiomorpholine-3,5-dione?
4-(3-nitrophenyl)thiomorpholine-3,5-dione has a molecular weight of 252.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)thiomorpholine-3,5-dione is sourced from PubChem (CID 3501787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).