S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate

C19H21FO2S — CID 122646365

IUPACS-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(F)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H21FO2S/c1-5-19(21)23-18-8-6-7-16(20)15(18)11-22-17-10-13(3)12(2)9-14(17)4/h6-10H,5,11H2,1-4H3
InChIKeyYNECLPULBIKMQA-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.36
Rot. Bonds5

About S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate

S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate (PubChem CID 122646365) has the molecular formula C19H21FO2S and a molecular weight of 332.44 g/mol. Its IUPAC name is S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate.

Molecular Properties

Compound NameS-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
PubChem CID122646365
Molecular FormulaC19H21FO2S
Molecular Weight332.44 g/mol
Exact Mass332.12
IUPAC NameS-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(F)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H21FO2S/c1-5-19(21)23-18-8-6-7-16(20)15(18)11-22-17-10-13(3)12(2)9-14(17)4/h6-10H,5,11H2,1-4H3
InChIKeyYNECLPULBIKMQA-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
The IUPAC name of S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate (CID 122646365) is S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate.
What is the SMILES notation for S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
The canonical SMILES for S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate is CCC(=O)Sc1cccc(F)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
The InChIKey is YNECLPULBIKMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO2S/c1-5-19(21)23-18-8-6-7-16(20)15(18)11-22-17-10-13(3)12(2)9-14(17)4/h6-10H,5,11H2,1-4H3.
What are the key properties of S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate has a molecular weight of 332.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate is sourced from PubChem (CID 122646365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).