S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate

C20H23FO2S — CID 122626859

IUPACS-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate
SMILESCCC(=O)Sc1cccc(F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C20H23FO2S/c1-5-15-10-14(4)18(11-13(15)3)23-12-16-17(21)8-7-9-19(16)24-20(22)6-2/h7-11H,5-6,12H2,1-4H3
InChIKeyKUSPZUYNZVSFSG-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.61
Rot. Bonds6

About S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate

S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate (PubChem CID 122626859) has the molecular formula C20H23FO2S and a molecular weight of 346.47 g/mol. Its IUPAC name is S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate.

Molecular Properties

Compound NameS-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate
PubChem CID122626859
Molecular FormulaC20H23FO2S
Molecular Weight346.47 g/mol
Exact Mass346.14
IUPAC NameS-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate
SMILESCCC(=O)Sc1cccc(F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C20H23FO2S/c1-5-15-10-14(4)18(11-13(15)3)23-12-16-17(21)8-7-9-19(16)24-20(22)6-2/h7-11H,5-6,12H2,1-4H3
InChIKeyKUSPZUYNZVSFSG-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate?
The IUPAC name of S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate (CID 122626859) is S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate.
What is the SMILES notation for S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate?
The canonical SMILES for S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate is CCC(=O)Sc1cccc(F)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate?
The InChIKey is KUSPZUYNZVSFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-5-15-10-14(4)18(11-13(15)3)23-12-16-17(21)8-7-9-19(16)24-20(22)6-2/h7-11H,5-6,12H2,1-4H3.
What are the key properties of S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate?
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate has a molecular weight of 346.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate is sourced from PubChem (CID 122626859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).