2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C15H15F2NOS — CID 43224802

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2ccc(F)cc2F)c(C)n1C
InChIInChI=1S/C15H15F2NOS/c1-9-6-12(10(2)18(9)3)14(19)8-20-15-5-4-11(16)7-13(15)17/h4-7H,8H2,1-3H3
InChIKeyATBVGCMBFMZICU-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.90
Rot. Bonds4

About 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 43224802) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID43224802
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2ccc(F)cc2F)c(C)n1C
InChIInChI=1S/C15H15F2NOS/c1-9-6-12(10(2)18(9)3)14(19)8-20-15-5-4-11(16)7-13(15)17/h4-7H,8H2,1-3H3
InChIKeyATBVGCMBFMZICU-UHFFFAOYSA-N
XLogP3.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 43224802) is 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2ccc(F)cc2F)c(C)n1C.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is ATBVGCMBFMZICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c1-9-6-12(10(2)18(9)3)14(19)8-20-15-5-4-11(16)7-13(15)17/h4-7H,8H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 295.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 43224802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).