S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate

C16H15FOS — CID 164668754

IUPACS-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate
SMILESCc1ccc(SC(=O)C(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FOS/c1-11-3-9-15(10-4-11)19-16(18)12(2)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3
InChIKeyFJLIGDIJXLIKRU-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.56
Rot. Bonds3

About S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate

S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate (PubChem CID 164668754) has the molecular formula C16H15FOS and a molecular weight of 274.36 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate
PubChem CID164668754
Molecular FormulaC16H15FOS
Molecular Weight274.36 g/mol
Exact Mass274.08
IUPAC NameS-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate
SMILESCc1ccc(SC(=O)C(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FOS/c1-11-3-9-15(10-4-11)19-16(18)12(2)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3
InChIKeyFJLIGDIJXLIKRU-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate?
The IUPAC name of S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate (CID 164668754) is S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate is Cc1ccc(SC(=O)C(C)c2ccc(F)cc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate?
The InChIKey is FJLIGDIJXLIKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FOS/c1-11-3-9-15(10-4-11)19-16(18)12(2)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate?
S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate has a molecular weight of 274.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate is sourced from PubChem (CID 164668754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).