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

C21H23F3O2S — CID 122649613

IUPACS-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H23F3O2S/c1-5-15-10-14(4)18(11-13(15)3)26-12-16-17(21(22,23)24)8-7-9-19(16)27-20(25)6-2/h7-11H,5-6,12H2,1-4H3
InChIKeyDZXVWSJVCNULBH-UHFFFAOYSA-N
MW396.47 g/mol
LogP6.49
Rot. Bonds6

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

S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate (PubChem CID 122649613) has the molecular formula C21H23F3O2S and a molecular weight of 396.47 g/mol. Its IUPAC name is S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate.

Molecular Properties

Compound NameS-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate
PubChem CID122649613
Molecular FormulaC21H23F3O2S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC NameS-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H23F3O2S/c1-5-15-10-14(4)18(11-13(15)3)26-12-16-17(21(22,23)24)8-7-9-19(16)27-20(25)6-2/h7-11H,5-6,12H2,1-4H3
InChIKeyDZXVWSJVCNULBH-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 56.49
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-(trifluoromethyl)phenyl] propanethioate?
The IUPAC name of S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate (CID 122649613) is S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate.
What is the SMILES notation for S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate?
The canonical SMILES for S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate is CCC(=O)Sc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate?
The InChIKey is DZXVWSJVCNULBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O2S/c1-5-15-10-14(4)18(11-13(15)3)26-12-16-17(21(22,23)24)8-7-9-19(16)27-20(25)6-2/h7-11H,5-6,12H2,1-4H3.
What are the key properties of S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate?
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanethioate has a molecular weight of 396.47 g/mol, XLogP of 6.49, 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-(trifluoromethyl)phenyl] propanethioate is sourced from PubChem (CID 122649613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).