4-benzylisoindole-1,3-dione;methanedithioic acid

C16H13NO2S2 — CID 175933098

IUPAC4-benzylisoindole-1,3-dione;methanedithioic acid
SMILESO=C1NC(=O)c2c(Cc3ccccc3)cccc21.S=CS
InChIInChI=1S/C15H11NO2.CH2S2/c17-14-12-8-4-7-11(13(12)15(18)16-14)9-10-5-2-1-3-6-10;2-1-3/h1-8H,9H2,(H,16,17,18);1H,(H,2,3)
InChIKeyGWAIPJKLYGJMDJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.03
Rot. Bonds2

About 4-benzylisoindole-1,3-dione;methanedithioic acid

4-benzylisoindole-1,3-dione;methanedithioic acid (PubChem CID 175933098) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-benzylisoindole-1,3-dione;methanedithioic acid.

Molecular Properties

Compound Name4-benzylisoindole-1,3-dione;methanedithioic acid
PubChem CID175933098
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name4-benzylisoindole-1,3-dione;methanedithioic acid
SMILESO=C1NC(=O)c2c(Cc3ccccc3)cccc21.S=CS
InChIInChI=1S/C15H11NO2.CH2S2/c17-14-12-8-4-7-11(13(12)15(18)16-14)9-10-5-2-1-3-6-10;2-1-3/h1-8H,9H2,(H,16,17,18);1H,(H,2,3)
InChIKeyGWAIPJKLYGJMDJ-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione
CID 159427852
4-(2-phenylpropyl)isoindole-1,3-dione
CID 142777474
4-[(dimethylamino)methyl]isoindole-1,3-dione
CID 18348298
4-(dibenzylamino)isoindole-1,3-dione
CID 150385559
2-(2-aminophenyl)-3-benzylaniline
CID 139509326
4-(3-hydroxypropyl)isoindole-1,3-dione
CID 18673592
N-[(1,3-dioxoisoindol-4-yl)methyl]prop-2-enamide
CID 54296718
4-penta-2,4-dienylisoindole-1,3-dione
CID 87978510
5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione
CID 175924524
4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
CID 161215359
4-(2,3-dichloropropyl)isoindole-1,3-dione
CID 21495742
4-(10-hydroxydecyl)isoindole-1,3-dione
CID 118982082

Frequently Asked Questions

What is the IUPAC name of 4-benzylisoindole-1,3-dione;methanedithioic acid?
The IUPAC name of 4-benzylisoindole-1,3-dione;methanedithioic acid (CID 175933098) is 4-benzylisoindole-1,3-dione;methanedithioic acid.
What is the SMILES notation for 4-benzylisoindole-1,3-dione;methanedithioic acid?
The canonical SMILES for 4-benzylisoindole-1,3-dione;methanedithioic acid is O=C1NC(=O)c2c(Cc3ccccc3)cccc21.S=CS.
What is the InChIKey of 4-benzylisoindole-1,3-dione;methanedithioic acid?
The InChIKey is GWAIPJKLYGJMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2.CH2S2/c17-14-12-8-4-7-11(13(12)15(18)16-14)9-10-5-2-1-3-6-10;2-1-3/h1-8H,9H2,(H,16,17,18);1H,(H,2,3).
What are the key properties of 4-benzylisoindole-1,3-dione;methanedithioic acid?
4-benzylisoindole-1,3-dione;methanedithioic acid has a molecular weight of 315.42 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylisoindole-1,3-dione;methanedithioic acid is sourced from PubChem (CID 175933098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).