6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione

C12H12FNO2S — CID 80758292

IUPAC6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESCCC(C)Sc1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C12H12FNO2S/c1-3-6(2)17-10-5-9-7(4-8(10)13)11(15)12(16)14-9/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyQBGSNZLPWGVZDJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.85
Rot. Bonds3

About 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione

6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione (PubChem CID 80758292) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione
PubChem CID80758292
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESCCC(C)Sc1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C12H12FNO2S/c1-3-6(2)17-10-5-9-7(4-8(10)13)11(15)12(16)14-9/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyQBGSNZLPWGVZDJ-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione (CID 80758292) is 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione is CCC(C)Sc1cc2c(cc1F)C(=O)C(=O)N2.
What is the InChIKey of 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione?
The InChIKey is QBGSNZLPWGVZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-3-6(2)17-10-5-9-7(4-8(10)13)11(15)12(16)14-9/h4-6H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione?
6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione has a molecular weight of 253.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylsulfanyl-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80758292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).