S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine

C14H12FNOS — CID 145463619

IUPACS-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
SMILESNSc1cc(-c2cccc(F)c2)cc2c1OCC2
InChIInChI=1S/C14H12FNOS/c15-12-3-1-2-9(7-12)11-6-10-4-5-17-14(10)13(8-11)18-16/h1-3,6-8H,4-5,16H2
InChIKeyOICLWLLOYJLVLC-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.39
Rot. Bonds2

About S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine

S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine (PubChem CID 145463619) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
PubChem CID145463619
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC NameS-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
SMILESNSc1cc(-c2cccc(F)c2)cc2c1OCC2
InChIInChI=1S/C14H12FNOS/c15-12-3-1-2-9(7-12)11-6-10-4-5-17-14(10)13(8-11)18-16/h1-3,6-8H,4-5,16H2
InChIKeyOICLWLLOYJLVLC-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The IUPAC name of S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine (CID 145463619) is S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine.
What is the SMILES notation for S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The canonical SMILES for S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine is NSc1cc(-c2cccc(F)c2)cc2c1OCC2.
What is the InChIKey of S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The InChIKey is OICLWLLOYJLVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c15-12-3-1-2-9(7-12)11-6-10-4-5-17-14(10)13(8-11)18-16/h1-3,6-8H,4-5,16H2.
What are the key properties of S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine has a molecular weight of 261.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine is sourced from PubChem (CID 145463619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).