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

C10H9F3OS — CID 91715725

IUPACS-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate
SMILESCc1ccc(SC(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C10H9F3OS/c1-6-3-4-8(7(2)5-6)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyXYEFTMQJQMQVLF-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.48
Rot. Bonds1

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

S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate (PubChem CID 91715725) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate
PubChem CID91715725
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC NameS-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate
SMILESCc1ccc(SC(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C10H9F3OS/c1-6-3-4-8(7(2)5-6)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyXYEFTMQJQMQVLF-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.48
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-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate?
The IUPAC name of S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate (CID 91715725) is S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate is Cc1ccc(SC(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate?
The InChIKey is XYEFTMQJQMQVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-6-3-4-8(7(2)5-6)15-9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate?
S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate has a molecular weight of 234.24 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-dimethylphenyl) 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 91715725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).