S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate

C22H17F3OS — CID 21363050

IUPACS-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H17F3OS/c1-15(26)27-14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22(23,24)25/h2-13H,14H2,1H3
InChIKeyBUHNWZRAMYYYPJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP6.82
Rot. Bonds4

About S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate

S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate (PubChem CID 21363050) has the molecular formula C22H17F3OS and a molecular weight of 386.44 g/mol. Its IUPAC name is S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate
PubChem CID21363050
Molecular FormulaC22H17F3OS
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC NameS-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H17F3OS/c1-15(26)27-14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22(23,24)25/h2-13H,14H2,1H3
InChIKeyBUHNWZRAMYYYPJ-UHFFFAOYSA-N
XLogP6.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate (CID 21363050) is S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate?
The InChIKey is BUHNWZRAMYYYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3OS/c1-15(26)27-14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22(23,24)25/h2-13H,14H2,1H3.
What are the key properties of S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate?
S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate has a molecular weight of 386.44 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 21363050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).