tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate

C20H20Cl2FNO3S — CID 59378246

IUPACtert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C20H20Cl2FNO3S/c1-20(2,3)27-19(25)24-9-12-10-28-16-8-11(23)7-13(18(16)26-12)17-14(21)5-4-6-15(17)22/h4-8,12H,9-10H2,1-3H3,(H,24,25)
InChIKeyRPCQHCLKMMSURO-UHFFFAOYSA-N
MW444.36 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate

tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate (PubChem CID 59378246) has the molecular formula C20H20Cl2FNO3S and a molecular weight of 444.36 g/mol. Its IUPAC name is tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate
PubChem CID59378246
Molecular FormulaC20H20Cl2FNO3S
Molecular Weight444.36 g/mol
Exact Mass443.05
IUPAC Nametert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C20H20Cl2FNO3S/c1-20(2,3)27-19(25)24-9-12-10-28-16-8-11(23)7-13(18(16)26-12)17-14(21)5-4-6-15(17)22/h4-8,12H,9-10H2,1-3H3,(H,24,25)
InChIKeyRPCQHCLKMMSURO-UHFFFAOYSA-N
XLogP6.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate with MolForge

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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
[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-[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methylamine
CID 59378221
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
[7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiol-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378244
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
tert-butyl N-[[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 123348245
tert-butyl N-[[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 129306890
tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-3-oxo-1,3lambda4-benzoxathiol-2-yl]methyl]carbamate
CID 143663568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate (CID 59378246) is tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate?
The InChIKey is RPCQHCLKMMSURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO3S/c1-20(2,3)27-19(25)24-9-12-10-28-16-8-11(23)7-13(18(16)26-12)17-14(21)5-4-6-15(17)22/h4-8,12H,9-10H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate?
tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate has a molecular weight of 444.36 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]carbamate is sourced from PubChem (CID 59378246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).