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

C15H14FNOS — CID 145463688

IUPACS-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
SMILESCc1cc(F)cc(-c2cc3c(c(SN)c2)OCC3)c1
InChIInChI=1S/C15H14FNOS/c1-9-4-11(7-13(16)5-9)12-6-10-2-3-18-15(10)14(8-12)19-17/h4-8H,2-3,17H2,1H3
InChIKeyOZHSEWMFCSMVOC-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.70
Rot. Bonds2

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

S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine (PubChem CID 145463688) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
PubChem CID145463688
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC NameS-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine
SMILESCc1cc(F)cc(-c2cc3c(c(SN)c2)OCC3)c1
InChIInChI=1S/C15H14FNOS/c1-9-4-11(7-13(16)5-9)12-6-10-2-3-18-15(10)14(8-12)19-17/h4-8H,2-3,17H2,1H3
InChIKeyOZHSEWMFCSMVOC-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The IUPAC name of S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine (CID 145463688) is S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine.
What is the SMILES notation for S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The canonical SMILES for S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine is Cc1cc(F)cc(-c2cc3c(c(SN)c2)OCC3)c1.
What is the InChIKey of S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
The InChIKey is OZHSEWMFCSMVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c1-9-4-11(7-13(16)5-9)12-6-10-2-3-18-15(10)14(8-12)19-17/h4-8H,2-3,17H2,1H3.
What are the key properties of S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine?
S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine has a molecular weight of 275.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3-fluoro-5-methylphenyl)-2,3-dihydro-1-benzofuran-7-yl]thiohydroxylamine is sourced from PubChem (CID 145463688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).