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

C12H12FNO2S — CID 80758378

IUPAC6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESCC(C)(C)Sc1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C12H12FNO2S/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)
InChIKeyMYKYGPVXIPLWGO-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.85
Rot. Bonds1

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

6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione (PubChem CID 80758378) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione
PubChem CID80758378
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESCC(C)(C)Sc1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C12H12FNO2S/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)
InChIKeyMYKYGPVXIPLWGO-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.85
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 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione (CID 80758378) is 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione is CC(C)(C)Sc1cc2c(cc1F)C(=O)C(=O)N2.
What is the InChIKey of 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione?
The InChIKey is MYKYGPVXIPLWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/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 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione?
6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione has a molecular weight of 253.30 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80758378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).