tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate

C19H18Cl2FNO3S — CID 59378244

IUPACtert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C19H18Cl2FNO3S/c1-19(2,3)26-18(24)23-9-15-25-17-11(7-10(22)8-14(17)27-15)16-12(20)5-4-6-13(16)21/h4-8,15H,9H2,1-3H3,(H,23,24)
InChIKeyHSPVQMIVELNBQE-UHFFFAOYSA-N
MW430.33 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate

tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate (PubChem CID 59378244) has the molecular formula C19H18Cl2FNO3S and a molecular weight of 430.33 g/mol. Its IUPAC name is tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate
PubChem CID59378244
Molecular FormulaC19H18Cl2FNO3S
Molecular Weight430.33 g/mol
Exact Mass429.04
IUPAC Nametert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C19H18Cl2FNO3S/c1-19(2,3)26-18(24)23-9-15-25-17-11(7-10(22)8-14(17)27-15)16-12(20)5-4-6-13(16)21/h4-8,15H,9H2,1-3H3,(H,23,24)
InChIKeyHSPVQMIVELNBQE-UHFFFAOYSA-N
XLogP6.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dioxo-1,3lambda6-benzoxathiol-2-yl]methanamine
CID 24897918
[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
2-Azidomethyl-5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiole
CID 59378230
[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
[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378246
[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3lambda4-benzoxathiol-2-yl]methanamine
CID 68604625
tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-3-oxo-1,3lambda4-benzoxathiol-2-yl]methyl]carbamate
CID 143663568
[7-(2,6-Dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane
CID 143663566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate (CID 59378244) is tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1.
What is the InChIKey of tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate?
The InChIKey is HSPVQMIVELNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO3S/c1-19(2,3)26-18(24)23-9-15-25-17-11(7-10(22)8-14(17)27-15)16-12(20)5-4-6-13(16)21/h4-8,15H,9H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate?
tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate has a molecular weight of 430.33 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl]carbamate is sourced from PubChem (CID 59378244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).