N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide

C16H20F5NO2S — CID 162396842

IUPACN-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](=O)(Cc1c(F)c(F)c(F)c(F)c1F)C(C)(C)C
InChIInChI=1S/C16H20F5NO2S/c1-15(2,3)14(23)22-25(24,16(4,5)6)7-8-9(17)11(19)13(21)12(20)10(8)18/h7H2,1-6H3/t25-/m1/s1
InChIKeyWCCTYYHZDQLFME-RUZDIDTESA-N
MW385.40 g/mol
LogP4.72
Rot. Bonds2

About N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide

N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide (PubChem CID 162396842) has the molecular formula C16H20F5NO2S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide
PubChem CID162396842
Molecular FormulaC16H20F5NO2S
Molecular Weight385.40 g/mol
Exact Mass385.11
IUPAC NameN-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](=O)(Cc1c(F)c(F)c(F)c(F)c1F)C(C)(C)C
InChIInChI=1S/C16H20F5NO2S/c1-15(2,3)14(23)22-25(24,16(4,5)6)7-8-9(17)11(19)13(21)12(20)10(8)18/h7H2,1-6H3/t25-/m1/s1
InChIKeyWCCTYYHZDQLFME-RUZDIDTESA-N
XLogP4.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396822
N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396870

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The IUPAC name of N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide (CID 162396842) is N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The canonical SMILES for N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N=[S@@](=O)(Cc1c(F)c(F)c(F)c(F)c1F)C(C)(C)C.
What is the InChIKey of N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The InChIKey is WCCTYYHZDQLFME-RUZDIDTESA-N. The full InChI is InChI=1S/C16H20F5NO2S/c1-15(2,3)14(23)22-25(24,16(4,5)6)7-8-9(17)11(19)13(21)12(20)10(8)18/h7H2,1-6H3/t25-/m1/s1.
What are the key properties of N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide has a molecular weight of 385.40 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide is sourced from PubChem (CID 162396842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).