(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one

C19H19F3O2S — CID 138978968

IUPAC(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one
SMILESCC[C@H](c1cccc(OC)c1)[C@H](SC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C19H19F3O2S/c1-3-16(14-10-7-11-15(12-14)24-2)18(25-19(20,21)22)17(23)13-8-5-4-6-9-13/h4-12,16,18H,3H2,1-2H3/t16-,18+/m1/s1
InChIKeyXCKGPNHVSACJGB-AEFFLSMTSA-N
MW368.42 g/mol
LogP5.69
Rot. Bonds7

About (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one

(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one (PubChem CID 138978968) has the molecular formula C19H19F3O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one
PubChem CID138978968
Molecular FormulaC19H19F3O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one
SMILESCC[C@H](c1cccc(OC)c1)[C@H](SC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C19H19F3O2S/c1-3-16(14-10-7-11-15(12-14)24-2)18(25-19(20,21)22)17(23)13-8-5-4-6-9-13/h4-12,16,18H,3H2,1-2H3/t16-,18+/m1/s1
InChIKeyXCKGPNHVSACJGB-AEFFLSMTSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Chalcone, 3'-methoxy-(7CI,8CI)
CID 5863209
2-[4-(4-[18F]Fluorobutyl)benzylsulfanyl]-3-methylchromene-4-one
CID 11617356
7-Methoxy-3-phenyl-1H-isothiochromen-4(3H)-one
CID 308180
3-Methoxychalcone
CID 5367166
2-Propen-1-one, 1,3-bis(3-methoxyphenyl)-
CID 6213999
2-[[[4-(4-Fluorobutyl)phenyl]methyl]thio]-3-methyl-4H-1-benzopyran-4-one
CID 17755832
2-[[4-[4-(2-Fluoroethoxy)butyl]phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756065
2-[[4-(2-Fluoroethoxymethyl)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756067
2-[(4-Butylphenyl)methylsulfanyl]-3-methylchromen-4-one
CID 17756068
[4-(3-Methoxyphenyl)phenyl]-phenylmethanone
CID 141403537
2-(4-Methoxyphenyl)-1,2-diphenylethanone
CID 237568
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one?
The IUPAC name of (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one (CID 138978968) is (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one.
What is the SMILES notation for (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one?
The canonical SMILES for (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one is CC[C@H](c1cccc(OC)c1)[C@H](SC(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one?
The InChIKey is XCKGPNHVSACJGB-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H19F3O2S/c1-3-16(14-10-7-11-15(12-14)24-2)18(25-19(20,21)22)17(23)13-8-5-4-6-9-13/h4-12,16,18H,3H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one?
(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one has a molecular weight of 368.42 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one is sourced from PubChem (CID 138978968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).