carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione

C18H13NO4S — CID 163552635

IUPACcarbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(CC(=S)Cc3ccccc3)ccc21.O=C=O
InChIInChI=1S/C17H13NO2S.CO2/c19-16-14-7-6-12(10-15(14)17(20)18-16)9-13(21)8-11-4-2-1-3-5-11;2-1-3/h1-7,10H,8-9H2,(H,18,19,20);
InChIKeyFKIHEOOSJUTTOL-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.14
Rot. Bonds4

About carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione

carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione (PubChem CID 163552635) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione.

Molecular Properties

Compound Namecarbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione
PubChem CID163552635
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Namecarbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(CC(=S)Cc3ccccc3)ccc21.O=C=O
InChIInChI=1S/C17H13NO2S.CO2/c19-16-14-7-6-12(10-15(14)17(20)18-16)9-13(21)8-11-4-2-1-3-5-11;2-1-3/h1-7,10H,8-9H2,(H,18,19,20);
InChIKeyFKIHEOOSJUTTOL-UHFFFAOYSA-N
XLogP2.14
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione
CID 834245
5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione
CID 142766424
2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile
CID 91526450
benzene;5-fluoroisoindole-1,3-dione
CID 174849792
phenol;5-(2-phenylethynyl)isoindole-1,3-dione
CID 69299833
2-(4-aminophenyl)-N-(1,3-dioxoisoindol-5-yl)acetamide
CID 43826072
hydron;isoindole-1,3-dione
CID 174301362
CID 158403573
CID 158403573
isoindole-1,3-dione;phosphane
CID 89428738
isoindole-1,3-dione;phenol
CID 157178846
5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione
CID 171675798
dichloromethane;isoindole-1,3-dione
CID 159399465

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione?
The IUPAC name of carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione (CID 163552635) is carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione.
What is the SMILES notation for carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione?
The canonical SMILES for carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione is O=C1NC(=O)c2cc(CC(=S)Cc3ccccc3)ccc21.O=C=O.
What is the InChIKey of carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione?
The InChIKey is FKIHEOOSJUTTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S.CO2/c19-16-14-7-6-12(10-15(14)17(20)18-16)9-13(21)8-11-4-2-1-3-5-11;2-1-3/h1-7,10H,8-9H2,(H,18,19,20);.
What are the key properties of carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione?
carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione has a molecular weight of 339.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione is sourced from PubChem (CID 163552635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).