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

C15H10Cl2FN3OS — CID 59378251

IUPAC2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
SMILES[N-]=[N+]=NCC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H10Cl2FN3OS/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)22-9(7-23-13)6-20-21-19/h1-5,9H,6-7H2
InChIKeyCKJDXEDPPVHYIM-UHFFFAOYSA-N
MW370.24 g/mol
LogP5.96
Rot. Bonds3

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

2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine (PubChem CID 59378251) has the molecular formula C15H10Cl2FN3OS and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
PubChem CID59378251
Molecular FormulaC15H10Cl2FN3OS
Molecular Weight370.24 g/mol
Exact Mass368.99
IUPAC Name2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
SMILES[N-]=[N+]=NCC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H10Cl2FN3OS/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)22-9(7-23-13)6-20-21-19/h1-5,9H,6-7H2
InChIKeyCKJDXEDPPVHYIM-UHFFFAOYSA-N
XLogP5.96
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.24
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine (CID 59378251) is 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine is [N-]=[N+]=NCC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is CKJDXEDPPVHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FN3OS/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)22-9(7-23-13)6-20-21-19/h1-5,9H,6-7H2.
What are the key properties of 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine?
2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 370.24 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 59378251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).