[8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine

C15H12Cl2FNO2S — CID 24897916

IUPAC[8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine
SMILESNCC1CS(=O)c2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO2S/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)21-9(6-19)7-22(13)20/h1-5,9H,6-7,19H2
InChIKeyJOJHXILKKWZXBX-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.63
Rot. Bonds2

About [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine

[8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine (PubChem CID 24897916) has the molecular formula C15H12Cl2FNO2S and a molecular weight of 360.24 g/mol. Its IUPAC name is [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine.

Molecular Properties

Compound Name[8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine
PubChem CID24897916
Molecular FormulaC15H12Cl2FNO2S
Molecular Weight360.24 g/mol
Exact Mass358.99
IUPAC Name[8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine
SMILESNCC1CS(=O)c2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO2S/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)21-9(6-19)7-22(13)20/h1-5,9H,6-7,19H2
InChIKeyJOJHXILKKWZXBX-UHFFFAOYSA-N
XLogP3.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897915
[8-(2,6-Dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methanamine
CID 24897917
[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dioxo-1,3lambda6-benzoxathiol-2-yl]methanamine
CID 24897918
[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
2-(Azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378224
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
[8-(2,6-Dichloro-phenyl)-6-fluoro-4,4-dioxo-3,4-dihydro-2H-4lambda*6*-benzo[1,4]oxathiin-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378237
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
[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378246

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine?
The IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine (CID 24897916) is [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine.
What is the SMILES notation for [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine?
The canonical SMILES for [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine is NCC1CS(=O)c2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine?
The InChIKey is JOJHXILKKWZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2S/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)21-9(6-19)7-22(13)20/h1-5,9H,6-7,19H2.
What are the key properties of [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine?
[8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine has a molecular weight of 360.24 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dichlorophenyl)-6-fluoro-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methanamine is sourced from PubChem (CID 24897916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).