S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate

C11H9F5OS — CID 91715727

IUPACS-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate
SMILESCc1ccc(SC(=O)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C11H9F5OS/c1-6-3-4-8(7(2)5-6)18-9(17)10(12,13)11(14,15)16/h3-5H,1-2H3
InChIKeyZBKGMJHCMBAADS-UHFFFAOYSA-N
MW284.25 g/mol
LogP4.12
Rot. Bonds2

About S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate

S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate (PubChem CID 91715727) has the molecular formula C11H9F5OS and a molecular weight of 284.25 g/mol. Its IUPAC name is S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate.

Molecular Properties

Compound NameS-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate
PubChem CID91715727
Molecular FormulaC11H9F5OS
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC NameS-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate
SMILESCc1ccc(SC(=O)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C11H9F5OS/c1-6-3-4-8(7(2)5-6)18-9(17)10(12,13)11(14,15)16/h3-5H,1-2H3
InChIKeyZBKGMJHCMBAADS-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate?
The IUPAC name of S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate (CID 91715727) is S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate.
What is the SMILES notation for S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate?
The canonical SMILES for S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate is Cc1ccc(SC(=O)C(F)(F)C(F)(F)F)c(C)c1.
What is the InChIKey of S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate?
The InChIKey is ZBKGMJHCMBAADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5OS/c1-6-3-4-8(7(2)5-6)18-9(17)10(12,13)11(14,15)16/h3-5H,1-2H3.
What are the key properties of S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate?
S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate has a molecular weight of 284.25 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-dimethylphenyl) 2,2,3,3,3-pentafluoropropanethioate is sourced from PubChem (CID 91715727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).