(3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one

C24H20Cl3F7OS — CID 147286649

About (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one

(3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one (PubChem CID 147286649) has the molecular formula C24H20Cl3F7OS and a molecular weight of 595.84 g/mol. Its IUPAC name is (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one
• PubChem CID: 147286649
• Molecular Formula: C24H20Cl3F7OS
• Molecular Weight: 595.84 g/mol
• Exact Mass: 594.02
• IUPAC Name: (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one
• SMILES: Cc1cc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)C[C@H](C)CSCC(F)(F)F
• InChI: InChI=1S/C24H20Cl3F7OS/c1-12(10-36-11-23(29,30)31)5-21(35)16-4-3-14(6-13(16)2)20(28)9-17(24(32,33)34)15-7-18(25)22(27)19(26)8-15/h3-4,6-9,12,17H,5,10-11H2,1-2H3/b20-9-/t12-,17?/m0/s1
• InChIKey: CTJFLJFXJQVUFH-SCSQWEPASA-N
• XLogP: 10.12
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.84
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

The IUPAC name of (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one (CID 147286649) is (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one.

What is the SMILES notation for (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

The canonical SMILES for (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one is Cc1cc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)C[C@H](C)CSCC(F)(F)F.

What is the InChIKey of (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

The InChIKey is CTJFLJFXJQVUFH-SCSQWEPASA-N. The full InChI is InChI=1S/C24H20Cl3F7OS/c1-12(10-36-11-23(29,30)31)5-21(35)16-4-3-14(6-13(16)2)20(28)9-17(24(32,33)34)15-7-18(25)22(27)19(26)8-15/h3-4,6-9,12,17H,5,10-11H2,1-2H3/b20-9-/t12-,17?/m0/s1.

What are the key properties of (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

(3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one has a molecular weight of 595.84 g/mol, XLogP of 10.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-methyl-1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one is sourced from PubChem (CID 147286649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).