acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone

C18H18F3NO2S2 — CID 143156133

IUPACacetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone
SMILESCC=O.CSCC(=O)c1ccc(NSc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NOS2.C2H4O/c1-22-10-15(21)11-2-6-13(7-3-11)20-23-14-8-4-12(5-9-14)16(17,18)19;1-2-3/h2-9,20H,10H2,1H3;2H,1H3
InChIKeyJYRHMEBTUDFMMW-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.58
Rot. Bonds6

About acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone

acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone (PubChem CID 143156133) has the molecular formula C18H18F3NO2S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone.

Molecular Properties

Compound Nameacetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone
PubChem CID143156133
Molecular FormulaC18H18F3NO2S2
Molecular Weight401.48 g/mol
Exact Mass401.07
IUPAC Nameacetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone
SMILESCC=O.CSCC(=O)c1ccc(NSc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NOS2.C2H4O/c1-22-10-15(21)11-2-6-13(7-3-11)20-23-14-8-4-12(5-9-14)16(17,18)19;1-2-3/h2-9,20H,10H2,1H3;2H,1H3
InChIKeyJYRHMEBTUDFMMW-UHFFFAOYSA-N
XLogP5.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone
CID 142977342
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
CID 141086013
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 66095873
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
CID 175394574
CID 175394574
N-[4-(difluoromethylsulfanyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2567810
4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 145483705
1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95981164

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone?
The IUPAC name of acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone (CID 143156133) is acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone.
What is the SMILES notation for acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone?
The canonical SMILES for acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone is CC=O.CSCC(=O)c1ccc(NSc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone?
The InChIKey is JYRHMEBTUDFMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NOS2.C2H4O/c1-22-10-15(21)11-2-6-13(7-3-11)20-23-14-8-4-12(5-9-14)16(17,18)19;1-2-3/h2-9,20H,10H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone?
acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone has a molecular weight of 401.48 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone is sourced from PubChem (CID 143156133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).