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

C15H14FNO2S — CID 145463646

IUPACS-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
SMILESCOc1cc(F)cc(-c2cc3c(c(SN)c2)OCC3)c1
InChIInChI=1S/C15H14FNO2S/c1-18-13-6-11(5-12(16)8-13)10-4-9-2-3-19-15(9)14(7-10)20-17/h4-8H,2-3,17H2,1H3
InChIKeyFGLXSLLVAGJCEV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.40
Rot. Bonds3

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

S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine (PubChem CID 145463646) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
PubChem CID145463646
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC NameS-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
SMILESCOc1cc(F)cc(-c2cc3c(c(SN)c2)OCC3)c1
InChIInChI=1S/C15H14FNO2S/c1-18-13-6-11(5-12(16)8-13)10-4-9-2-3-19-15(9)14(7-10)20-17/h4-8H,2-3,17H2,1H3
InChIKeyFGLXSLLVAGJCEV-UHFFFAOYSA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The IUPAC name of S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine (CID 145463646) is S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine.
What is the SMILES notation for S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The canonical SMILES for S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine is COc1cc(F)cc(-c2cc3c(c(SN)c2)OCC3)c1.
What is the InChIKey of S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The InChIKey is FGLXSLLVAGJCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-18-13-6-11(5-12(16)8-13)10-4-9-2-3-19-15(9)14(7-10)20-17/h4-8H,2-3,17H2,1H3.
What are the key properties of S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine has a molecular weight of 291.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3-fluoro-5-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine is sourced from PubChem (CID 145463646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).