(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

C12H15F6NOS2 — CID 155265401

IUPAC(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1ccc(S(F)(F)(F)(F)F)cc1F
InChIInChI=1S/C12H15F6NOS2/c1-8(19-21(20)12(2,3)4)10-6-5-9(7-11(10)13)22(14,15,16,17)18/h5-7H,1-4H3/b19-8+/t21-/m0/s1
InChIKeyLNEQXQKHUKUSSH-ILFJLPAMSA-N
MW367.38 g/mol
LogP5.75
Rot. Bonds3

About (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 155265401) has the molecular formula C12H15F6NOS2 and a molecular weight of 367.38 g/mol. Its IUPAC name is (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID155265401
Molecular FormulaC12H15F6NOS2
Molecular Weight367.38 g/mol
Exact Mass367.05
IUPAC Name(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1ccc(S(F)(F)(F)(F)F)cc1F
InChIInChI=1S/C12H15F6NOS2/c1-8(19-21(20)12(2,3)4)10-6-5-9(7-11(10)13)22(14,15,16,17)18/h5-7H,1-4H3/b19-8+/t21-/m0/s1
InChIKeyLNEQXQKHUKUSSH-ILFJLPAMSA-N
XLogP5.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.38
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 155265401) is (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@@](=O)C(C)(C)C)c1ccc(S(F)(F)(F)(F)F)cc1F.
What is the InChIKey of (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LNEQXQKHUKUSSH-ILFJLPAMSA-N. The full InChI is InChI=1S/C12H15F6NOS2/c1-8(19-21(20)12(2,3)4)10-6-5-9(7-11(10)13)22(14,15,16,17)18/h5-7H,1-4H3/b19-8+/t21-/m0/s1.
What are the key properties of (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 367.38 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155265401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).