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

C18H16N2O4S — CID 139959202

IUPAC2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione
SMILESCc1cc(SCCCN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S/c1-12-11-13(7-8-16(12)20(23)24)25-10-4-9-19-17(21)14-5-2-3-6-15(14)18(19)22/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyKVZJETOODCNGOI-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.68
Rot. Bonds6

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

2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione (PubChem CID 139959202) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione
PubChem CID139959202
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione
SMILESCc1cc(SCCCN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S/c1-12-11-13(7-8-16(12)20(23)24)25-10-4-9-19-17(21)14-5-2-3-6-15(14)18(19)22/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyKVZJETOODCNGOI-UHFFFAOYSA-N
XLogP3.68
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.68
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-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium
CID 173152534
2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
CID 46927983
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
CID 19318834
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
CID 22779288
[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
CID 91136842
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959535
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
CID 112828307
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
CID 39965278
2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione
CID 112775407

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione (CID 139959202) is 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione is Cc1cc(SCCCN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione?
The InChIKey is KVZJETOODCNGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-11-13(7-8-16(12)20(23)24)25-10-4-9-19-17(21)14-5-2-3-6-15(14)18(19)22/h2-3,5-8,11H,4,9-10H2,1H3.
What are the key properties of 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione?
2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione has a molecular weight of 356.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 139959202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).