[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone

C17H15FN2O4S — CID 31781629

IUPAC[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCOCC1
InChIInChI=1S/C17H15FN2O4S/c18-14-3-1-2-4-16(14)25-15-6-5-12(20(22)23)11-13(15)17(21)19-7-9-24-10-8-19/h1-6,11H,7-10H2
InChIKeyPQXVMDAOMKCXND-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.36
Rot. Bonds4

About [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone

[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 31781629) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID31781629
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCOCC1
InChIInChI=1S/C17H15FN2O4S/c18-14-3-1-2-4-16(14)25-15-6-5-12(20(22)23)11-13(15)17(21)19-7-9-24-10-8-19/h1-6,11H,7-10H2
InChIKeyPQXVMDAOMKCXND-UHFFFAOYSA-N
XLogP3.36
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.36
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-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone (CID 31781629) is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone is O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCOCC1.
What is the InChIKey of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is PQXVMDAOMKCXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-14-3-1-2-4-16(14)25-15-6-5-12(20(22)23)11-13(15)17(21)19-7-9-24-10-8-19/h1-6,11H,7-10H2.
What are the key properties of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone?
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 362.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 31781629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).