6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione

C11H9NO2S — CID 169455910

IUPAC6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(C=CCS)ccc2C1=O
InChIInChI=1S/C11H9NO2S/c13-10-8-4-3-7(2-1-5-15)6-9(8)12-11(10)14/h1-4,6,15H,5H2,(H,12,13,14)
InChIKeyPDMLJENSRIIBKS-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.76
Rot. Bonds2

About 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione

6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione (PubChem CID 169455910) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
PubChem CID169455910
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(C=CCS)ccc2C1=O
InChIInChI=1S/C11H9NO2S/c13-10-8-4-3-7(2-1-5-15)6-9(8)12-11(10)14/h1-4,6,15H,5H2,(H,12,13,14)
InChIKeyPDMLJENSRIIBKS-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isatin
CID 7054
Acetylisatin
CID 11321
7-Methylisatin
CID 14313
1-Phenylisatin
CID 12884
5-Methylisatin
CID 11840
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
5-Phenylisatin
CID 14810157
5-Iodoisatin
CID 88695
5,6-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 52550
7-Trifluoromethylisatin
CID 604575
5-Fluoroisatin
CID 236566
1-Allylisatin
CID 1713563

Frequently Asked Questions

What is the IUPAC name of 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
The IUPAC name of 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione (CID 169455910) is 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione.
What is the SMILES notation for 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
The canonical SMILES for 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione is O=C1Nc2cc(C=CCS)ccc2C1=O.
What is the InChIKey of 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
The InChIKey is PDMLJENSRIIBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-10-8-4-3-7(2-1-5-15)6-9(8)12-11(10)14/h1-4,6,15H,5H2,(H,12,13,14).
What are the key properties of 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione has a molecular weight of 219.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione is sourced from PubChem (CID 169455910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).