S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate

C8H4ClF3OS — CID 10490259

IUPACS-(4-chlorophenyl) 2,2,2-trifluoroethanethioate
SMILESO=C(Sc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C8H4ClF3OS/c9-5-1-3-6(4-2-5)14-7(13)8(10,11)12/h1-4H
InChIKeySKKLSJCGLGKVPY-UHFFFAOYSA-N
MW240.63 g/mol
LogP3.52
Rot. Bonds1

About S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate

S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate (PubChem CID 10490259) has the molecular formula C8H4ClF3OS and a molecular weight of 240.63 g/mol. Its IUPAC name is S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 2,2,2-trifluoroethanethioate
PubChem CID10490259
Molecular FormulaC8H4ClF3OS
Molecular Weight240.63 g/mol
Exact Mass239.96
IUPAC NameS-(4-chlorophenyl) 2,2,2-trifluoroethanethioate
SMILESO=C(Sc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C8H4ClF3OS/c9-5-1-3-6(4-2-5)14-7(13)8(10,11)12/h1-4H
InChIKeySKKLSJCGLGKVPY-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 53.52
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-chlorophenyl) 2,2,2-trifluoroethanethioate?
The IUPAC name of S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate (CID 10490259) is S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate is O=C(Sc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate?
The InChIKey is SKKLSJCGLGKVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3OS/c9-5-1-3-6(4-2-5)14-7(13)8(10,11)12/h1-4H.
What are the key properties of S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate?
S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate has a molecular weight of 240.63 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 10490259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).