2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one

C19H16F6OS2 — CID 151887210

IUPAC2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(SC(F)(F)F)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H16F6OS2/c1-11(13-3-7-15(8-4-13)27-18(20,21)22)17(26)12(2)14-5-9-16(10-6-14)28-19(23,24)25/h3-12H,1-2H3
InChIKeySPYSYALLQOOLMS-UHFFFAOYSA-N
MW438.46 g/mol
LogP7.39
Rot. Bonds6

About 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one

2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one (PubChem CID 151887210) has the molecular formula C19H16F6OS2 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one
PubChem CID151887210
Molecular FormulaC19H16F6OS2
Molecular Weight438.46 g/mol
Exact Mass438.05
IUPAC Name2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(SC(F)(F)F)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H16F6OS2/c1-11(13-3-7-15(8-4-13)27-18(20,21)22)17(26)12(2)14-5-9-16(10-6-14)28-19(23,24)25/h3-12H,1-2H3
InChIKeySPYSYALLQOOLMS-UHFFFAOYSA-N
XLogP7.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one (CID 151887210) is 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(SC(F)(F)F)cc1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one?
The InChIKey is SPYSYALLQOOLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6OS2/c1-11(13-3-7-15(8-4-13)27-18(20,21)22)17(26)12(2)14-5-9-16(10-6-14)28-19(23,24)25/h3-12H,1-2H3.
What are the key properties of 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one?
2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one has a molecular weight of 438.46 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one is sourced from PubChem (CID 151887210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).