2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid

C16H13F3O3S — CID 20555453

IUPAC2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)S
InChIInChI=1S/C16H13F3O3S/c1-10(15(20)23)21-12-6-8-14(9-7-12)22-13-4-2-11(3-5-13)16(17,18)19/h2-10H,1H3,(H,20,23)
InChIKeyIOAQAKARWQLYFI-UHFFFAOYSA-N
MW342.34 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid (PubChem CID 20555453) has the molecular formula C16H13F3O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
PubChem CID20555453
Molecular FormulaC16H13F3O3S
Molecular Weight342.34 g/mol
Exact Mass342.05
IUPAC Name2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)S
InChIInChI=1S/C16H13F3O3S/c1-10(15(20)23)21-12-6-8-14(9-7-12)22-13-4-2-11(3-5-13)16(17,18)19/h2-10H,1H3,(H,20,23)
InChIKeyIOAQAKARWQLYFI-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid 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

azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate
CID 139682382
(2R)-N-(1-phenylethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 158170724
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
(cyclopentylideneamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852253
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
(2R)-1-(1,2-oxazolidin-2-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propan-1-one
CID 154297304

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid (CID 20555453) is 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)S.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid?
The InChIKey is IOAQAKARWQLYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3S/c1-10(15(20)23)21-12-6-8-14(9-7-12)22-13-4-2-11(3-5-13)16(17,18)19/h2-10H,1H3,(H,20,23).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid?
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid has a molecular weight of 342.34 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid is sourced from PubChem (CID 20555453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).