[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane

C16H16Cl2FNOS — CID 143663566

IUPAC[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane
SMILESCC.NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H10Cl2FNOS.C2H6/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)19-12(6-18)20-11;1-2/h1-5,12H,6,18H2;1-2H3
InChIKeyRPFCJVWNGFGFHP-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.59
Rot. Bonds2

About [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane

[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane (PubChem CID 143663566) has the molecular formula C16H16Cl2FNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane.

Molecular Properties

Compound Name[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane
PubChem CID143663566
Molecular FormulaC16H16Cl2FNOS
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane
SMILESCC.NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H10Cl2FNOS.C2H6/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)19-12(6-18)20-11;1-2/h1-5,12H,6,18H2;1-2H3
InChIKeyRPFCJVWNGFGFHP-UHFFFAOYSA-N
XLogP5.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine
CID 24897914
[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
[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dioxo-1,3lambda6-benzoxathiol-2-yl]methanamine
CID 24897918
[7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiol-2-yl]methanol
CID 59378213
[7-(2,6-Dichloro-phenyl)-5-fluoro-3,3-dioxo-2,3-dihydro-3lambda*6*-benzo[1,3]oxathiol-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378218
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
[7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiol-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378244

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane?
The IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane (CID 143663566) is [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane.
What is the SMILES notation for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane?
The canonical SMILES for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane is CC.NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1.
What is the InChIKey of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane?
The InChIKey is RPFCJVWNGFGFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNOS.C2H6/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)19-12(6-18)20-11;1-2/h1-5,12H,6,18H2;1-2H3.
What are the key properties of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane?
[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane has a molecular weight of 360.28 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane is sourced from PubChem (CID 143663566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).