(5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite

C9H5Cl2FN2OS — CID 144531729

IUPAC(5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite
SMILESCC(=O)c1cnc2c(c(Cl)cn2SF)c1Cl
InChIInChI=1S/C9H5Cl2FN2OS/c1-4(15)5-2-13-9-7(8(5)11)6(10)3-14(9)16-12/h2-3H,1H3
InChIKeyGCCIBDUOHHLJFB-UHFFFAOYSA-N
MW279.12 g/mol
LogP3.93
Rot. Bonds2

About (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite

(5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite (PubChem CID 144531729) has the molecular formula C9H5Cl2FN2OS and a molecular weight of 279.12 g/mol. Its IUPAC name is (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite.

Molecular Properties

Compound Name(5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite
PubChem CID144531729
Molecular FormulaC9H5Cl2FN2OS
Molecular Weight279.12 g/mol
Exact Mass277.95
IUPAC Name(5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite
SMILESCC(=O)c1cnc2c(c(Cl)cn2SF)c1Cl
InChIInChI=1S/C9H5Cl2FN2OS/c1-4(15)5-2-13-9-7(8(5)11)6(10)3-14(9)16-12/h2-3H,1H3
InChIKeyGCCIBDUOHHLJFB-UHFFFAOYSA-N
XLogP3.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite?
The IUPAC name of (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite (CID 144531729) is (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite.
What is the SMILES notation for (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite?
The canonical SMILES for (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite is CC(=O)c1cnc2c(c(Cl)cn2SF)c1Cl.
What is the InChIKey of (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite?
The InChIKey is GCCIBDUOHHLJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2FN2OS/c1-4(15)5-2-13-9-7(8(5)11)6(10)3-14(9)16-12/h2-3H,1H3.
What are the key properties of (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite?
(5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite has a molecular weight of 279.12 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-3,4-dichloropyrrolo[2,3-b]pyridin-1-yl) thiohypofluorite is sourced from PubChem (CID 144531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).