(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide

C13H15FN2OS — CID 172536203

IUPAC(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+]c1cccc(/C(C)=N\[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C13H15FN2OS/c1-9(16-18(17)13(2,3)4)10-7-6-8-11(15-5)12(10)14/h6-8H,1-4H3/b16-9-/t18-/m1/s1
InChIKeyWBFABFAJYOUYNK-YZIPPPLESA-N
MW266.34 g/mol
LogP3.65
Rot. Bonds2

About (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 172536203) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID172536203
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+]c1cccc(/C(C)=N\[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C13H15FN2OS/c1-9(16-18(17)13(2,3)4)10-7-6-8-11(15-5)12(10)14/h6-8H,1-4H3/b16-9-/t18-/m1/s1
InChIKeyWBFABFAJYOUYNK-YZIPPPLESA-N
XLogP3.65
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[1-(3-amino-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 152664377
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 171586356
(R)-N-[1-(2-chloro-3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86732268
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 167376084
(R)-N-[1-(3-bromo-2-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123770809
(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 161099398
(S)-N-[1-(3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 131748352
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 155265401

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 172536203) is (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide is [C-]#[N+]c1cccc(/C(C)=N\[S@](=O)C(C)(C)C)c1F.
What is the InChIKey of (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is WBFABFAJYOUYNK-YZIPPPLESA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-9(16-18(17)13(2,3)4)10-7-6-8-11(15-5)12(10)14/h6-8H,1-4H3/b16-9-/t18-/m1/s1.
What are the key properties of (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 266.34 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172536203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).