3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one

C22H21F6NOS — CID 123339655

IUPAC3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCSCC/N=C(\CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F6NOS/c1-2-12-31-13-11-29-19(15-3-7-17(8-4-15)21(23,24)25)14-20(30)16-5-9-18(10-6-16)22(26,27)28/h3-10H,2,11-14H2,1H3/b29-19+
InChIKeyDHIBFNAKNVXVDA-VUTHCHCSSA-N
MW461.47 g/mol
LogP6.93
Rot. Bonds9

About 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one

3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 123339655) has the molecular formula C22H21F6NOS and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID123339655
Molecular FormulaC22H21F6NOS
Molecular Weight461.47 g/mol
Exact Mass461.12
IUPAC Name3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCSCC/N=C(\CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F6NOS/c1-2-12-31-13-11-29-19(15-3-7-17(8-4-15)21(23,24)25)14-20(30)16-5-9-18(10-6-16)22(26,27)28/h3-10H,2,11-14H2,1H3/b29-19+
InChIKeyDHIBFNAKNVXVDA-VUTHCHCSSA-N
XLogP6.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
1-[4-(trifluoromethyl)phenyl]heptan-1-one
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CID 175394574
CID 175394574
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
N'-propyl-4-(trifluoromethyl)benzenecarboximidamide
CID 154723292
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 118027484
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751

Frequently Asked Questions

What is the IUPAC name of 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one (CID 123339655) is 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one is CCCSCC/N=C(\CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DHIBFNAKNVXVDA-VUTHCHCSSA-N. The full InChI is InChI=1S/C22H21F6NOS/c1-2-12-31-13-11-29-19(15-3-7-17(8-4-15)21(23,24)25)14-20(30)16-5-9-18(10-6-16)22(26,27)28/h3-10H,2,11-14H2,1H3/b29-19+.
What are the key properties of 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one?
3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 461.47 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 123339655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).