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

C9H7F3OS — CID 2782430

IUPACS-(4-methylphenyl) 2,2,2-trifluoroethanethioate
SMILESCc1ccc(SC(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyUTLCXQRJYGDYOK-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.18
Rot. Bonds1

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

S-(4-methylphenyl) 2,2,2-trifluoroethanethioate (PubChem CID 2782430) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is S-(4-methylphenyl) 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2,2,2-trifluoroethanethioate
PubChem CID2782430
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC NameS-(4-methylphenyl) 2,2,2-trifluoroethanethioate
SMILESCc1ccc(SC(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyUTLCXQRJYGDYOK-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.18
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-methylphenyl) 2,2,2-trifluoroethanethioate?
The IUPAC name of S-(4-methylphenyl) 2,2,2-trifluoroethanethioate (CID 2782430) is S-(4-methylphenyl) 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2,2,2-trifluoroethanethioate is Cc1ccc(SC(=O)C(F)(F)F)cc1.
What is the InChIKey of S-(4-methylphenyl) 2,2,2-trifluoroethanethioate?
The InChIKey is UTLCXQRJYGDYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of S-(4-methylphenyl) 2,2,2-trifluoroethanethioate?
S-(4-methylphenyl) 2,2,2-trifluoroethanethioate has a molecular weight of 220.22 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 2782430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).