1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol

C19H21F3O2S — CID 22170880

IUPAC1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(S)CC
InChIInChI=1S/C19H21F3O2S/c1-3-18(25)16-11-14(7-10-17(16)24-12-23-4-2)13-5-8-15(9-6-13)19(20,21)22/h5-11,18,25H,3-4,12H2,1-2H3
InChIKeyNJJLYQNGQPCNEF-UHFFFAOYSA-N
MW370.44 g/mol
LogP6.13
Rot. Bonds7

About 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol

1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol (PubChem CID 22170880) has the molecular formula C19H21F3O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol.

Molecular Properties

Compound Name1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol
PubChem CID22170880
Molecular FormulaC19H21F3O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(S)CC
InChIInChI=1S/C19H21F3O2S/c1-3-18(25)16-11-14(7-10-17(16)24-12-23-4-2)13-5-8-15(9-6-13)19(20,21)22/h5-11,18,25H,3-4,12H2,1-2H3
InChIKeyNJJLYQNGQPCNEF-UHFFFAOYSA-N
XLogP6.13
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol 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 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol?
The IUPAC name of 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol (CID 22170880) is 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol.
What is the SMILES notation for 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol?
The canonical SMILES for 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol is CCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(S)CC.
What is the InChIKey of 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol?
The InChIKey is NJJLYQNGQPCNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2S/c1-3-18(25)16-11-14(7-10-17(16)24-12-23-4-2)13-5-8-15(9-6-13)19(20,21)22/h5-11,18,25H,3-4,12H2,1-2H3.
What are the key properties of 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol?
1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol has a molecular weight of 370.44 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propane-1-thiol is sourced from PubChem (CID 22170880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).