S-(4-fluorophenyl) 2,2-dimethylpropanethioate

C11H13FOS — CID 89113248

IUPACS-(4-fluorophenyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C11H13FOS/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4-7H,1-3H3
InChIKeyLFQHLXOGPPUOKQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.49
Rot. Bonds1

About S-(4-fluorophenyl) 2,2-dimethylpropanethioate

S-(4-fluorophenyl) 2,2-dimethylpropanethioate (PubChem CID 89113248) has the molecular formula C11H13FOS and a molecular weight of 212.29 g/mol. Its IUPAC name is S-(4-fluorophenyl) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) 2,2-dimethylpropanethioate
PubChem CID89113248
Molecular FormulaC11H13FOS
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC NameS-(4-fluorophenyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C11H13FOS/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4-7H,1-3H3
InChIKeyLFQHLXOGPPUOKQ-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.49
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-fluorophenyl) 2,2-dimethylpropanethioate?
The IUPAC name of S-(4-fluorophenyl) 2,2-dimethylpropanethioate (CID 89113248) is S-(4-fluorophenyl) 2,2-dimethylpropanethioate.
What is the SMILES notation for S-(4-fluorophenyl) 2,2-dimethylpropanethioate?
The canonical SMILES for S-(4-fluorophenyl) 2,2-dimethylpropanethioate is CC(C)(C)C(=O)Sc1ccc(F)cc1.
What is the InChIKey of S-(4-fluorophenyl) 2,2-dimethylpropanethioate?
The InChIKey is LFQHLXOGPPUOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FOS/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4-7H,1-3H3.
What are the key properties of S-(4-fluorophenyl) 2,2-dimethylpropanethioate?
S-(4-fluorophenyl) 2,2-dimethylpropanethioate has a molecular weight of 212.29 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) 2,2-dimethylpropanethioate is sourced from PubChem (CID 89113248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).