S-(4-fluorophenyl) 2-phenylpropanethioate

C15H13FOS — CID 168875639

IUPACS-(4-fluorophenyl) 2-phenylpropanethioate
SMILESCC(C(=O)Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H13FOS/c1-11(12-5-3-2-4-6-12)15(17)18-14-9-7-13(16)8-10-14/h2-11H,1H3
InChIKeyPXTRLXLTHMXBPN-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.25
Rot. Bonds3

About S-(4-fluorophenyl) 2-phenylpropanethioate

S-(4-fluorophenyl) 2-phenylpropanethioate (PubChem CID 168875639) has the molecular formula C15H13FOS and a molecular weight of 260.33 g/mol. Its IUPAC name is S-(4-fluorophenyl) 2-phenylpropanethioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) 2-phenylpropanethioate
PubChem CID168875639
Molecular FormulaC15H13FOS
Molecular Weight260.33 g/mol
Exact Mass260.07
IUPAC NameS-(4-fluorophenyl) 2-phenylpropanethioate
SMILESCC(C(=O)Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H13FOS/c1-11(12-5-3-2-4-6-12)15(17)18-14-9-7-13(16)8-10-14/h2-11H,1H3
InChIKeyPXTRLXLTHMXBPN-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(4-fluorophenyl) 2-phenylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 102600745
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate
CID 175926642
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid
CID 151661377
1-(2-chloro-5-fluorophenyl)-2-phenylpropan-1-one
CID 114029059
S-phenyl (2R)-2-phenyl-2-[[(1R)-1-phenylethyl]amino]ethanethioate
CID 10593785

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) 2-phenylpropanethioate?
The IUPAC name of S-(4-fluorophenyl) 2-phenylpropanethioate (CID 168875639) is S-(4-fluorophenyl) 2-phenylpropanethioate.
What is the SMILES notation for S-(4-fluorophenyl) 2-phenylpropanethioate?
The canonical SMILES for S-(4-fluorophenyl) 2-phenylpropanethioate is CC(C(=O)Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of S-(4-fluorophenyl) 2-phenylpropanethioate?
The InChIKey is PXTRLXLTHMXBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FOS/c1-11(12-5-3-2-4-6-12)15(17)18-14-9-7-13(16)8-10-14/h2-11H,1H3.
What are the key properties of S-(4-fluorophenyl) 2-phenylpropanethioate?
S-(4-fluorophenyl) 2-phenylpropanethioate has a molecular weight of 260.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) 2-phenylpropanethioate is sourced from PubChem (CID 168875639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).