S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate

C10H8ClF3OS — CID 25053613

IUPACS-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SCC(F)(F)F
InChIInChI=1S/C10H8ClF3OS/c11-8-3-1-7(2-4-8)5-9(15)16-6-10(12,13)14/h1-4H,5-6H2
InChIKeyCEEYMYNCHZURHN-UHFFFAOYSA-N
MW268.69 g/mol
LogP3.70
Rot. Bonds3

About S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate

S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate (PubChem CID 25053613) has the molecular formula C10H8ClF3OS and a molecular weight of 268.69 g/mol. Its IUPAC name is S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate.

Molecular Properties

Compound NameS-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate
PubChem CID25053613
Molecular FormulaC10H8ClF3OS
Molecular Weight268.69 g/mol
Exact Mass267.99
IUPAC NameS-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SCC(F)(F)F
InChIInChI=1S/C10H8ClF3OS/c11-8-3-1-7(2-4-8)5-9(15)16-6-10(12,13)14/h1-4H,5-6H2
InChIKeyCEEYMYNCHZURHN-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate 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

Benzoic acid, p-chlorothio-, S-2,3-epithiopropyl ester
CID 60386
S-benzyl 2-(4-chlorophenyl)ethanethioate
CID 42601250
3-[(2-Chlorophenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76313056
3-[(4-Chlorophenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76327469
S-(trifluoromethyl) 4-chlorobenzothioate
CID 172724348
4-Chlorothiobenzoic acid S-ethyl ester
CID 11412993
2-[(4-Chlorophenyl)methylsulfanyl]-1-(2-fluorophenyl)ethanone
CID 2437321
1-(4-Chlorophenyl)-3-ethylsulfanylpropan-1-one
CID 44427366
3-(4-Chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113983
2-(Trifluoromethylthio)-4'-chloroacetophenone
CID 102114586
4-Chlorothiobenzoic acid S-methyl ester
CID 12455531
2-[(4-Chlorobenzyl)sulfanyl]-1-phenylethanone
CID 821794

Frequently Asked Questions

What is the IUPAC name of S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate?
The IUPAC name of S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate (CID 25053613) is S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate.
What is the SMILES notation for S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate?
The canonical SMILES for S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate is O=C(Cc1ccc(Cl)cc1)SCC(F)(F)F.
What is the InChIKey of S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate?
The InChIKey is CEEYMYNCHZURHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3OS/c11-8-3-1-7(2-4-8)5-9(15)16-6-10(12,13)14/h1-4H,5-6H2.
What are the key properties of S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate?
S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate has a molecular weight of 268.69 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2,2-trifluoroethyl) 2-(4-chlorophenyl)ethanethioate is sourced from PubChem (CID 25053613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).