(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide

C13H16F3NO2S — CID 71560122

IUPAC(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide
SMILESCOc1ccccc1/C(=N/[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)20(18)17-11(13(14,15)16)9-7-5-6-8-10(9)19-4/h5-8H,1-4H3/b17-11-/t20-/m0/s1
InChIKeyKCWXLOAKBBISOX-OWMRDYPQSA-N
MW307.34 g/mol
LogP3.51
Rot. Bonds3

About (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide

(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide (PubChem CID 71560122) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide
PubChem CID71560122
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide
SMILESCOc1ccccc1/C(=N/[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)20(18)17-11(13(14,15)16)9-7-5-6-8-10(9)19-4/h5-8H,1-4H3/b17-11-/t20-/m0/s1
InChIKeyKCWXLOAKBBISOX-OWMRDYPQSA-N
XLogP3.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
2-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69456154
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709
CID 135043978
CID 135043978
(R)-N-[1-(4-bromo-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 139531137
[(2-methoxybenzoyl)amino] 2,2,2-trifluoroacetate
CID 141193046
3-amino-1-(2-methoxyphenyl)-3-methylbutan-1-one
CID 116581224
(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
CID 125476147
2-methoxybenzoyl iodide
CID 139677083
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504

Frequently Asked Questions

What is the IUPAC name of (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide?
The IUPAC name of (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide (CID 71560122) is (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide is COc1ccccc1/C(=N/[S@@](=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide?
The InChIKey is KCWXLOAKBBISOX-OWMRDYPQSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,3)20(18)17-11(13(14,15)16)9-7-5-6-8-10(9)19-4/h5-8H,1-4H3/b17-11-/t20-/m0/s1.
What are the key properties of (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide?
(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide has a molecular weight of 307.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 71560122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).