S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate

C12H15FO2S — CID 91486082

IUPACS-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate
SMILESCCSC(=O)CCc1cc(OC)ccc1F
InChIInChI=1S/C12H15FO2S/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyOHWRRVGWADISNQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.05
Rot. Bonds5

About S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate

S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate (PubChem CID 91486082) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate.

Molecular Properties

Compound NameS-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate
PubChem CID91486082
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC NameS-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate
SMILESCCSC(=O)CCc1cc(OC)ccc1F
InChIInChI=1S/C12H15FO2S/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyOHWRRVGWADISNQ-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.05
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-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate?
The IUPAC name of S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate (CID 91486082) is S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate.
What is the SMILES notation for S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate?
The canonical SMILES for S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate is CCSC(=O)CCc1cc(OC)ccc1F.
What is the InChIKey of S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate?
The InChIKey is OHWRRVGWADISNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate?
S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate has a molecular weight of 242.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-(2-fluoro-5-methoxyphenyl)propanethioate is sourced from PubChem (CID 91486082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).