5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione

C12H12BrNO2S — CID 79336459

IUPAC5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione
SMILESCC(C)(C)Sc1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C12H12BrNO2S/c1-12(2,3)17-9-5-8-6(4-7(9)13)10(15)11(16)14-8/h4-5H,1-3H3,(H,14,15,16)
InChIKeyZNPLEMYFFKFUAR-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.47
Rot. Bonds1

About 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione

5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione (PubChem CID 79336459) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione
PubChem CID79336459
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione
SMILESCC(C)(C)Sc1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C12H12BrNO2S/c1-12(2,3)17-9-5-8-6(4-7(9)13)10(15)11(16)14-8/h4-5H,1-3H3,(H,14,15,16)
InChIKeyZNPLEMYFFKFUAR-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione (CID 79336459) is 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione is CC(C)(C)Sc1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione?
The InChIKey is ZNPLEMYFFKFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-12(2,3)17-9-5-8-6(4-7(9)13)10(15)11(16)14-8/h4-5H,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione?
5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione has a molecular weight of 314.20 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 79336459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).