(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide

C16H24ClF3N2O3S2 — CID 157472954

IUPAC(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2S.C4H11NOS/c1-11(2,3)20(18)17-7-8-9(13)5-4-6-10(8)19-12(14,15)16;1-4(2,3)7(5)6/h4-7H,1-3H3;5H2,1-3H3/t20-;7-/m00/s1
InChIKeyBVGIRARUKREQRK-PEHYDUMASA-N
MW448.96 g/mol
LogP4.53
Rot. Bonds3

About (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide

(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide (PubChem CID 157472954) has the molecular formula C16H24ClF3N2O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
PubChem CID157472954
Molecular FormulaC16H24ClF3N2O3S2
Molecular Weight448.96 g/mol
Exact Mass448.09
IUPAC Name(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2S.C4H11NOS/c1-11(2,3)20(18)17-7-8-9(13)5-4-6-10(8)19-12(14,15)16;1-4(2,3)7(5)6/h4-7H,1-3H3;5H2,1-3H3/t20-;7-/m00/s1
InChIKeyBVGIRARUKREQRK-PEHYDUMASA-N
XLogP4.53
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337628
(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167713078
(NE)-N-[(3-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89405877
N-[(2,6-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 123786002
(NE,S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 58570940
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87750973
N-[(3-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337639
(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167531051
(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 59315508
2-(2-chlorophenyl)-6-(trifluoromethoxy)benzaldehyde
CID 172993965
(NE,R)-N-[(2,3-dichloro-6-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 137247694
(NE)-N-[(2-bromo-6-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167527143

Frequently Asked Questions

What is the IUPAC name of (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide (CID 157472954) is (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1c(Cl)cccc1OC(F)(F)F.
What is the InChIKey of (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
The InChIKey is BVGIRARUKREQRK-PEHYDUMASA-N. The full InChI is InChI=1S/C12H13ClF3NO2S.C4H11NOS/c1-11(2,3)20(18)17-7-8-9(13)5-4-6-10(8)19-12(14,15)16;1-4(2,3)7(5)6/h4-7H,1-3H3;5H2,1-3H3/t20-;7-/m00/s1.
What are the key properties of (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide has a molecular weight of 448.96 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157472954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).