(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide

C12H14F3NOS — CID 51063977

IUPAC(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H14F3NOS/c1-7(16-18(17)12(2,3)4)11-9(14)5-8(13)6-10(11)15/h5-6H,1-4H3/b16-7+/t18-/m0/s1
InChIKeyADGUPYIHLFACOC-ULUBDBHXSA-N
MW277.31 g/mol
LogP3.38
Rot. Bonds2

About (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide

(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide (PubChem CID 51063977) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
PubChem CID51063977
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H14F3NOS/c1-7(16-18(17)12(2,3)4)11-9(14)5-8(13)6-10(11)15/h5-6H,1-4H3/b16-7+/t18-/m0/s1
InChIKeyADGUPYIHLFACOC-ULUBDBHXSA-N
XLogP3.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.38
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)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide (CID 51063977) is (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide is C/C(=N\[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.
What is the InChIKey of (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide?
The InChIKey is ADGUPYIHLFACOC-ULUBDBHXSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-7(16-18(17)12(2,3)4)11-9(14)5-8(13)6-10(11)15/h5-6H,1-4H3/b16-7+/t18-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide?
(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide has a molecular weight of 277.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 51063977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).