(1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine

C14H10FNOS — CID 11895341

IUPAC(1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine
SMILES[H]/N=C1\c2ccc(F)cc2[S@@](=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H10FNOS/c15-10-6-7-11-12(8-10)18(17)14(13(11)16)9-4-2-1-3-5-9/h1-8,14,16H/b16-13+/t14-,18-/m1/s1
InChIKeyRYQDZRLSLWCDPJ-QHNGFSJDSA-N
MW259.31 g/mol
LogP3.06
Rot. Bonds1

About (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine

(1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine (PubChem CID 11895341) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine.

Molecular Properties

Compound Name(1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine
PubChem CID11895341
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name(1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine
SMILES[H]/N=C1\c2ccc(F)cc2[S@@](=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H10FNOS/c15-10-6-7-11-12(8-10)18(17)14(13(11)16)9-4-2-1-3-5-9/h1-8,14,16H/b16-13+/t14-,18-/m1/s1
InChIKeyRYQDZRLSLWCDPJ-QHNGFSJDSA-N
XLogP3.06
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine?
The IUPAC name of (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine (CID 11895341) is (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine.
What is the SMILES notation for (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine?
The canonical SMILES for (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine is [H]/N=C1\c2ccc(F)cc2[S@@](=O)[C@@H]1c1ccccc1.
What is the InChIKey of (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine?
The InChIKey is RYQDZRLSLWCDPJ-QHNGFSJDSA-N. The full InChI is InChI=1S/C14H10FNOS/c15-10-6-7-11-12(8-10)18(17)14(13(11)16)9-4-2-1-3-5-9/h1-8,14,16H/b16-13+/t14-,18-/m1/s1.
What are the key properties of (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine?
(1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine has a molecular weight of 259.31 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-6-fluoro-1-oxo-2-phenyl-1-benzothiophen-3-imine is sourced from PubChem (CID 11895341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).