(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one

C21H15Cl2FOS — CID 7022554

IUPAC(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](Sc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H15Cl2FOS/c22-16-8-11-20(18(23)12-16)26-21(15-4-2-1-3-5-15)13-19(25)14-6-9-17(24)10-7-14/h1-12,21H,13H2/t21-/m0/s1
InChIKeyBRUNTAIFFUFDDK-NRFANRHFSA-N
MW405.32 g/mol
LogP7.24
Rot. Bonds6

About (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one

(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one (PubChem CID 7022554) has the molecular formula C21H15Cl2FOS and a molecular weight of 405.32 g/mol. Its IUPAC name is (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
PubChem CID7022554
Molecular FormulaC21H15Cl2FOS
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](Sc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H15Cl2FOS/c22-16-8-11-20(18(23)12-16)26-21(15-4-2-1-3-5-15)13-19(25)14-6-9-17(24)10-7-14/h1-12,21H,13H2/t21-/m0/s1
InChIKeyBRUNTAIFFUFDDK-NRFANRHFSA-N
XLogP7.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 7214500
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid
CID 63098049
(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
CID 1036551
2-(5-chloro-2-fluorophenyl)sulfanyl-1-phenylethanone
CID 54255060
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
CID 2764251
2-(2-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 43412234
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
2-(2,5-dichlorophenyl)-1-(4-fluorophenyl)ethanone
CID 65316679
3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 68742879

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The IUPAC name of (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one (CID 7022554) is (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one.
What is the SMILES notation for (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The canonical SMILES for (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one is O=C(C[C@H](Sc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The InChIKey is BRUNTAIFFUFDDK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15Cl2FOS/c22-16-8-11-20(18(23)12-16)26-21(15-4-2-1-3-5-15)13-19(25)14-6-9-17(24)10-7-14/h1-12,21H,13H2/t21-/m0/s1.
What are the key properties of (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one has a molecular weight of 405.32 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 7022554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).