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

C22H19FO2S — CID 145079118

IUPACS-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate
SMILESCOc1ccc(SC(=O)C(F)Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H19FO2S/c1-25-19-11-13-20(14-12-19)26-22(24)21(23)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-14,21H,15H2,1H3
InChIKeyRWQKJJIIHPBTOI-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.56
Rot. Bonds6

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

S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate (PubChem CID 145079118) has the molecular formula C22H19FO2S and a molecular weight of 366.46 g/mol. Its IUPAC name is S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate
PubChem CID145079118
Molecular FormulaC22H19FO2S
Molecular Weight366.46 g/mol
Exact Mass366.11
IUPAC NameS-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate
SMILESCOc1ccc(SC(=O)C(F)Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H19FO2S/c1-25-19-11-13-20(14-12-19)26-22(24)21(23)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-14,21H,15H2,1H3
InChIKeyRWQKJJIIHPBTOI-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
1-methoxy-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 132576482
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
(4-methoxyphenyl)methyl-[(4-phenylphenyl)methyl]azanium
CID 8636190
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate?
The IUPAC name of S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate (CID 145079118) is S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate.
What is the SMILES notation for S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate?
The canonical SMILES for S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate is COc1ccc(SC(=O)C(F)Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate?
The InChIKey is RWQKJJIIHPBTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO2S/c1-25-19-11-13-20(14-12-19)26-22(24)21(23)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-14,21H,15H2,1H3.
What are the key properties of S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate?
S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate has a molecular weight of 366.46 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate is sourced from PubChem (CID 145079118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).