(3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one

C17H15F3O2S — CID 134905344

IUPAC(3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one
SMILESO=C(CC(C[S@](=O)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3O2S/c18-17(19,20)14(11-16(21)13-7-3-1-4-8-13)12-23(22)15-9-5-2-6-10-15/h1-10,14H,11-12H2/t14?,23-/m0/s1
InChIKeyPAAWDNFXCZLKRV-AQJFCTLQSA-N
MW340.37 g/mol
LogP4.25
Rot. Bonds6

About (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one

(3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one (PubChem CID 134905344) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one
PubChem CID134905344
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name(3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one
SMILESO=C(CC(C[S@](=O)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3O2S/c18-17(19,20)14(11-16(21)13-7-3-1-4-8-13)12-23(22)15-9-5-2-6-10-15/h1-10,14H,11-12H2/t14?,23-/m0/s1
InChIKeyPAAWDNFXCZLKRV-AQJFCTLQSA-N
XLogP4.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one (CID 134905344) is (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one is O=C(CC(C[S@](=O)c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one?
The InChIKey is PAAWDNFXCZLKRV-AQJFCTLQSA-N. The full InChI is InChI=1S/C17H15F3O2S/c18-17(19,20)14(11-16(21)13-7-3-1-4-8-13)12-23(22)15-9-5-2-6-10-15/h1-10,14H,11-12H2/t14?,23-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one?
(3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one has a molecular weight of 340.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one is sourced from PubChem (CID 134905344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).