(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide

C13H15F3N2OS — CID 134996941

IUPAC(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide
SMILES[C-]#[N+][C@@](N[S@](=O)C(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-11(2,3)20(19)18-12(17-4,13(14,15)16)10-8-6-5-7-9-10/h5-9,18H,1-3H3/t12-,20-/m1/s1
InChIKeySLGAFBOCFOGCEE-MPBGBICISA-N
MW304.34 g/mol
LogP3.37
Rot. Bonds3

About (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide

(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide (PubChem CID 134996941) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide
PubChem CID134996941
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide
SMILES[C-]#[N+][C@@](N[S@](=O)C(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-11(2,3)20(19)18-12(17-4,13(14,15)16)10-8-6-5-7-9-10/h5-9,18H,1-3H3/t12-,20-/m1/s1
InChIKeySLGAFBOCFOGCEE-MPBGBICISA-N
XLogP3.37
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide (CID 134996941) is (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide is [C-]#[N+][C@@](N[S@](=O)C(C)(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide?
The InChIKey is SLGAFBOCFOGCEE-MPBGBICISA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-11(2,3)20(19)18-12(17-4,13(14,15)16)10-8-6-5-7-9-10/h5-9,18H,1-3H3/t12-,20-/m1/s1.
What are the key properties of (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide has a molecular weight of 304.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide is sourced from PubChem (CID 134996941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).