2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione

C16H11FN2O4S — CID 112775407

IUPAC2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCSc1ccc(F)cc1
InChIInChI=1S/C16H11FN2O4S/c17-10-4-6-11(7-5-10)24-9-8-18-15(20)12-2-1-3-13(19(22)23)14(12)16(18)21/h1-7H,8-9H2
InChIKeyRJWDXZGSSKCGQG-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione

2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione (PubChem CID 112775407) has the molecular formula C16H11FN2O4S and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione
PubChem CID112775407
Molecular FormulaC16H11FN2O4S
Molecular Weight346.34 g/mol
Exact Mass346.04
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCSc1ccc(F)cc1
InChIInChI=1S/C16H11FN2O4S/c17-10-4-6-11(7-5-10)24-9-8-18-15(20)12-2-1-3-13(19(22)23)14(12)16(18)21/h1-7H,8-9H2
InChIKeyRJWDXZGSSKCGQG-UHFFFAOYSA-N
XLogP3.12
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.12
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 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-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

2-[2-(4-fluorophenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 7233405
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
CID 2460910
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
CID 25408450
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2059895
2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 18171186
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione (CID 112775407) is 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCSc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is RJWDXZGSSKCGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4S/c17-10-4-6-11(7-5-10)24-9-8-18-15(20)12-2-1-3-13(19(22)23)14(12)16(18)21/h1-7H,8-9H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione?
2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 346.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 112775407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).