6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione

C16H12FNO2S — CID 80746940

IUPAC6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESCc1ccc(Sc2cc3c(cc2F)C(=O)C(=O)N3)cc1C
InChIInChI=1S/C16H12FNO2S/c1-8-3-4-10(5-9(8)2)21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h3-7H,1-2H3,(H,18,19,20)
InChIKeyYKGQQLZYBAVDEY-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.73
Rot. Bonds2

About 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione

6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione (PubChem CID 80746940) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione
PubChem CID80746940
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESCc1ccc(Sc2cc3c(cc2F)C(=O)C(=O)N3)cc1C
InChIInChI=1S/C16H12FNO2S/c1-8-3-4-10(5-9(8)2)21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h3-7H,1-2H3,(H,18,19,20)
InChIKeyYKGQQLZYBAVDEY-UHFFFAOYSA-N
XLogP3.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.73
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-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione (CID 80746940) is 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione is Cc1ccc(Sc2cc3c(cc2F)C(=O)C(=O)N3)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The InChIKey is YKGQQLZYBAVDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c1-8-3-4-10(5-9(8)2)21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione has a molecular weight of 301.34 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80746940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).