2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine

C15H11ClFN3OS — CID 59378224

IUPAC2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
SMILES[N-]=[N+]=NCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H11ClFN3OS/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)21-10(8-22-14)7-19-20-18/h1-6,10H,7-8H2
InChIKeyWNNYDGHETVTNQB-UHFFFAOYSA-N
MW335.79 g/mol
LogP5.31
Rot. Bonds3

About 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine

2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine (PubChem CID 59378224) has the molecular formula C15H11ClFN3OS and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
PubChem CID59378224
Molecular FormulaC15H11ClFN3OS
Molecular Weight335.79 g/mol
Exact Mass335.03
IUPAC Name2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
SMILES[N-]=[N+]=NCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H11ClFN3OS/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)21-10(8-22-14)7-19-20-18/h1-6,10H,7-8H2
InChIKeyWNNYDGHETVTNQB-UHFFFAOYSA-N
XLogP5.31
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.79
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897915
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-2H-4lambda*4*-benzo[1,4]oxathiin-2-yl]-methylamine
CID 24897916
[8-(2,6-Dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methanamine
CID 24897917
[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methanol
CID 59378219
C-[5-Fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-yl]-methylamine
CID 59378220
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methylamine
CID 59378221
[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
CID 59378223
2-Azidomethyl-5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiole
CID 59378230
N-[[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59378236
2-(Azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine
CID 59378239
N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59378245
2-Azidomethyl-8-(2,6-dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiine
CID 59378251

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine (CID 59378224) is 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine is [N-]=[N+]=NCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is WNNYDGHETVTNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3OS/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)21-10(8-22-14)7-19-20-18/h1-6,10H,7-8H2.
What are the key properties of 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 335.79 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 59378224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).