S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate

C21H17FOS — CID 145439971

IUPACS-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate
SMILESCC(C(=O)Sc1ccccc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H17FOS/c1-15(21(23)24-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16/h2-15H,1H3
InChIKeyBDXTZAABBBLBNO-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.92
Rot. Bonds4

About S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate

S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate (PubChem CID 145439971) has the molecular formula C21H17FOS and a molecular weight of 336.43 g/mol. Its IUPAC name is S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate.

Molecular Properties

Compound NameS-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate
PubChem CID145439971
Molecular FormulaC21H17FOS
Molecular Weight336.43 g/mol
Exact Mass336.10
IUPAC NameS-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate
SMILESCC(C(=O)Sc1ccccc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H17FOS/c1-15(21(23)24-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16/h2-15H,1H3
InChIKeyBDXTZAABBBLBNO-UHFFFAOYSA-N
XLogP5.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)cyclohex-2-en-1-one
CID 44144019
1-(4-Biphenylyl)-3-(p-(methylthio)phenyl)-2-propen-1-one
CID 5379094
S-methyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanethioate
CID 129274237
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
3-((4-Fluorophenyl)thio)-1-(4-methylphenyl)-1-propanone
CID 4112597
1-(1,1'-Biphenyl)-4-yl-3-((2,3,4,5,6-pentafluorophenyl)thio)-1-propanone
CID 4292055
3-(4-Methylphenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one
CID 4586064
(2-Fluoro-4-phenylsulfanylphenyl)-phenylmethanone
CID 53330073
2,2-Bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one
CID 86199480
(S)-4-(phenylthio)-3-(4-(trifluoromethyl)phenyl)butanal
CID 124201943
4,4,4-Trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one
CID 134842157

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
The IUPAC name of S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate (CID 145439971) is S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate.
What is the SMILES notation for S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
The canonical SMILES for S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate is CC(C(=O)Sc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
The InChIKey is BDXTZAABBBLBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FOS/c1-15(21(23)24-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16/h2-15H,1H3.
What are the key properties of S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate has a molecular weight of 336.43 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate is sourced from PubChem (CID 145439971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).