(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H13ClF3NOS — CID 167531051

IUPAC(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NOS/c1-11(2,3)19(18)17-7-8-6-9(12(14,15)16)4-5-10(8)13/h4-7H,1-3H3/t19-/m1/s1
InChIKeyCYDMGTHDXRSDSY-LJQANCHMSA-N
MW311.76 g/mol
LogP4.24
Rot. Bonds2

About (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 167531051) has the molecular formula C12H13ClF3NOS and a molecular weight of 311.76 g/mol. Its IUPAC name is (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID167531051
Molecular FormulaC12H13ClF3NOS
Molecular Weight311.76 g/mol
Exact Mass311.04
IUPAC Name(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NOS/c1-11(2,3)19(18)17-7-8-6-9(12(14,15)16)4-5-10(8)13/h4-7H,1-3H3/t19-/m1/s1
InChIKeyCYDMGTHDXRSDSY-LJQANCHMSA-N
XLogP4.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.24
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 (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 167531051) is (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is CYDMGTHDXRSDSY-LJQANCHMSA-N. The full InChI is InChI=1S/C12H13ClF3NOS/c1-11(2,3)19(18)17-7-8-6-9(12(14,15)16)4-5-10(8)13/h4-7H,1-3H3/t19-/m1/s1.
What are the key properties of (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 311.76 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167531051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).