3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one

C24H18BrCl2F3OS — CID 89444802

IUPAC3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one
SMILESCc1cc(C(=O)CC(SCc2ccccc2)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C24H18BrCl2F3OS/c1-15-9-17(7-8-21(15)25)22(31)13-23(24(28,29)30,18-10-19(26)12-20(27)11-18)32-14-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
InChIKeyLOKXVJPLBJJQEY-UHFFFAOYSA-N
MW562.28 g/mol
LogP9.03
Rot. Bonds7

About 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one

3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 89444802) has the molecular formula C24H18BrCl2F3OS and a molecular weight of 562.28 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one
PubChem CID89444802
Molecular FormulaC24H18BrCl2F3OS
Molecular Weight562.28 g/mol
Exact Mass559.96
IUPAC Name3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one
SMILESCc1cc(C(=O)CC(SCc2ccccc2)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C24H18BrCl2F3OS/c1-15-9-17(7-8-21(15)25)22(31)13-23(24(28,29)30,18-10-19(26)12-20(27)11-18)32-14-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
InChIKeyLOKXVJPLBJJQEY-UHFFFAOYSA-N
XLogP9.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.28
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one (CID 89444802) is 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one is Cc1cc(C(=O)CC(SCc2ccccc2)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br.
What is the InChIKey of 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is LOKXVJPLBJJQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl2F3OS/c1-15-9-17(7-8-21(15)25)22(31)13-23(24(28,29)30,18-10-19(26)12-20(27)11-18)32-14-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one?
3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 562.28 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 89444802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).