(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H13BrF3NOS — CID 167530732

IUPAC(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-4-5-9(13)6-10(8)12(14,15)16/h4-7H,1-3H3/t19-/m0/s1
InChIKeyLPHQLAYCNPTGSO-IBGZPJMESA-N
MW356.21 g/mol
LogP4.35
Rot. Bonds2

About (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 167530732) has the molecular formula C12H13BrF3NOS and a molecular weight of 356.21 g/mol. Its IUPAC name is (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID167530732
Molecular FormulaC12H13BrF3NOS
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-4-5-9(13)6-10(8)12(14,15)16/h4-7H,1-3H3/t19-/m0/s1
InChIKeyLPHQLAYCNPTGSO-IBGZPJMESA-N
XLogP4.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 86615519
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530717
(S)-N-[(5-bromo-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530715
(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
(R)-N-[(4-bromo-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172861335
N-[(5-bromo-2-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337597
(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 73053788
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
(R)-N-[(2-bromo-5-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530767
(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 153295550
N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 142728758

Frequently Asked Questions

What is the IUPAC name of (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 167530732) is (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N=Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LPHQLAYCNPTGSO-IBGZPJMESA-N. The full InChI is InChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-4-5-9(13)6-10(8)12(14,15)16/h4-7H,1-3H3/t19-/m0/s1.
What are the key properties of (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 356.21 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167530732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).