(R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

C12H16F3NO2S — CID 166098876

IUPAC(R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S/c1-11(2,3)19(18)16-10(17)8-4-6-9(7-5-8)12(13,14)15/h4-7,10,16-17H,1-3H3/t10-,19+/m0/s1
InChIKeyJOZNDWWFGOEMCU-APBUJDDRSA-N
MW295.33 g/mol
LogP2.75
Rot. Bonds3

About (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166098876) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID166098876
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name(R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S/c1-11(2,3)19(18)16-10(17)8-4-6-9(7-5-8)12(13,14)15/h4-7,10,16-17H,1-3H3/t10-,19+/m0/s1
InChIKeyJOZNDWWFGOEMCU-APBUJDDRSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (CID 166098876) is (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is JOZNDWWFGOEMCU-APBUJDDRSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-11(2,3)19(18)16-10(17)8-4-6-9(7-5-8)12(13,14)15/h4-7,10,16-17H,1-3H3/t10-,19+/m0/s1.
What are the key properties of (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 295.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166098876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).