2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole

C9H5FN2O3S — CID 106923336

IUPAC2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole
SMILESO=[N+]([O-])c1c(F)cccc1Sc1ncco1
InChIInChI=1S/C9H5FN2O3S/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H
InChIKeySPROYPKNVYICKE-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.87
Rot. Bonds3

About 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole

2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole (PubChem CID 106923336) has the molecular formula C9H5FN2O3S and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole
PubChem CID106923336
Molecular FormulaC9H5FN2O3S
Molecular Weight240.22 g/mol
Exact Mass240.00
IUPAC Name2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole
SMILESO=[N+]([O-])c1c(F)cccc1Sc1ncco1
InChIInChI=1S/C9H5FN2O3S/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H
InChIKeySPROYPKNVYICKE-UHFFFAOYSA-N
XLogP2.87
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole?
The IUPAC name of 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole (CID 106923336) is 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole.
What is the SMILES notation for 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole?
The canonical SMILES for 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole is O=[N+]([O-])c1c(F)cccc1Sc1ncco1.
What is the InChIKey of 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole?
The InChIKey is SPROYPKNVYICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O3S/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H.
What are the key properties of 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole?
2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole has a molecular weight of 240.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole is sourced from PubChem (CID 106923336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).