dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium

C12H15F3NOS+ — CID 10623396

IUPACdimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
SMILESC[S+](C)CCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c1-18(2)8-7-11(17)16-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7-8H2,1-2H3/p+1
InChIKeyGTESQXPOCIYWQL-UHFFFAOYSA-O
MW278.32 g/mol
LogP2.91
Rot. Bonds4

About dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium

dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium (PubChem CID 10623396) has the molecular formula C12H15F3NOS+ and a molecular weight of 278.32 g/mol. Its IUPAC name is dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
PubChem CID10623396
Molecular FormulaC12H15F3NOS+
Molecular Weight278.32 g/mol
Exact Mass278.08
IUPAC Namedimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
SMILESC[S+](C)CCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c1-18(2)8-7-11(17)16-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7-8H2,1-2H3/p+1
InChIKeyGTESQXPOCIYWQL-UHFFFAOYSA-O
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-anilino-3-oxopropyl)-dimethylsulfanium
CID 10786108
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
2-(propylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60648393
2,2-dimethyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]propanamide
CID 771812
2-propan-2-yloxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112686648
(5Z,8Z,11Z,14Z)-N-[4-(trifluoromethyl)phenyl]icosa-5,8,11,14-tetraenamide
CID 130441271
3-(2-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26716432
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium?
The IUPAC name of dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium (CID 10623396) is dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium.
What is the SMILES notation for dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium?
The canonical SMILES for dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium is C[S+](C)CCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium?
The InChIKey is GTESQXPOCIYWQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14F3NOS/c1-18(2)8-7-11(17)16-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7-8H2,1-2H3/p+1.
What are the key properties of dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium?
dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium has a molecular weight of 278.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium is sourced from PubChem (CID 10623396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).