2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C12H9FN2O3S — CID 43802305

IUPAC2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H9FN2O3S/c13-8-1-3-10(4-2-8)19-7-12(16)11-5-9(6-14-11)15(17)18/h1-6,14H,7H2
InChIKeyYFHOOTOFDUGLSK-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.04
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 43802305) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID43802305
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H9FN2O3S/c13-8-1-3-10(4-2-8)19-7-12(16)11-5-9(6-14-11)15(17)18/h1-6,14H,7H2
InChIKeyYFHOOTOFDUGLSK-UHFFFAOYSA-N
XLogP3.04
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 43802305) is 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is O=C(CSc1ccc(F)cc1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is YFHOOTOFDUGLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c13-8-1-3-10(4-2-8)19-7-12(16)11-5-9(6-14-11)15(17)18/h1-6,14H,7H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 280.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 43802305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).