2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C12H8F2N2O3S — CID 43801675

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H8F2N2O3S/c13-9-2-1-8(4-10(9)14)20-6-12(17)11-3-7(5-15-11)16(18)19/h1-5,15H,6H2
InChIKeyMBWLRCWWOCTSAY-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.18
Rot. Bonds5

About 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 43801675) has the molecular formula C12H8F2N2O3S and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID43801675
Molecular FormulaC12H8F2N2O3S
Molecular Weight298.27 g/mol
Exact Mass298.02
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H8F2N2O3S/c13-9-2-1-8(4-10(9)14)20-6-12(17)11-3-7(5-15-11)16(18)19/h1-5,15H,6H2
InChIKeyMBWLRCWWOCTSAY-UHFFFAOYSA-N
XLogP3.18
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.18
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-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 43801675) is 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is O=C(CSc1ccc(F)c(F)c1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is MBWLRCWWOCTSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3S/c13-9-2-1-8(4-10(9)14)20-6-12(17)11-3-7(5-15-11)16(18)19/h1-5,15H,6H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 298.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 43801675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).