2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione

C18H16N2O4S — CID 15349825

IUPAC2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O4S/c21-17-15-5-1-2-6-16(15)18(22)19(17)11-3-4-12-25-14-9-7-13(8-10-14)20(23)24/h1-2,5-10H,3-4,11-12H2
InChIKeyCQANOVGCRDURGK-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.76
Rot. Bonds7

About 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione

2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione (PubChem CID 15349825) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
PubChem CID15349825
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O4S/c21-17-15-5-1-2-6-16(15)18(22)19(17)11-3-4-12-25-14-9-7-13(8-10-14)20(23)24/h1-2,5-10H,3-4,11-12H2
InChIKeyCQANOVGCRDURGK-UHFFFAOYSA-N
XLogP3.76
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione
CID 139959202
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium
CID 173152534
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
CID 19318834
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione (CID 15349825) is 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione?
The InChIKey is CQANOVGCRDURGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-17-15-5-1-2-6-16(15)18(22)19(17)11-3-4-12-25-14-9-7-13(8-10-14)20(23)24/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione?
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione has a molecular weight of 356.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 15349825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).