S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate

C13H16F2O2S — CID 10588386

IUPACS-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate
SMILESCC(C)(C)SC(=O)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C13H16F2O2S/c1-12(2,3)18-11(17)13(14,15)10(16)9-7-5-4-6-8-9/h4-8,10,16H,1-3H3
InChIKeyHYNLBHCUIUWGMJ-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.41
Rot. Bonds3

About S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate

S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate (PubChem CID 10588386) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate.

Molecular Properties

Compound NameS-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate
PubChem CID10588386
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC NameS-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate
SMILESCC(C)(C)SC(=O)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C13H16F2O2S/c1-12(2,3)18-11(17)13(14,15)10(16)9-7-5-4-6-8-9/h4-8,10,16H,1-3H3
InChIKeyHYNLBHCUIUWGMJ-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate?
The IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate (CID 10588386) is S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate.
What is the SMILES notation for S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate?
The canonical SMILES for S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate is CC(C)(C)SC(=O)C(F)(F)C(O)c1ccccc1.
What is the InChIKey of S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate?
The InChIKey is HYNLBHCUIUWGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-12(2,3)18-11(17)13(14,15)10(16)9-7-5-4-6-8-9/h4-8,10,16H,1-3H3.
What are the key properties of S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate?
S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate has a molecular weight of 274.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanethioate is sourced from PubChem (CID 10588386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).