S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate

C11H20F2O2S — CID 10824854

IUPACS-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate
SMILESCC(C)(C)SC(=O)C(F)(F)C(O)C(C)(C)C
InChIInChI=1S/C11H20F2O2S/c1-9(2,3)7(14)11(12,13)8(15)16-10(4,5)6/h7,14H,1-6H3
InChIKeyFBELNAUWWSOSEV-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.09
Rot. Bonds2

About S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate

S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate (PubChem CID 10824854) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate
PubChem CID10824854
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC NameS-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate
SMILESCC(C)(C)SC(=O)C(F)(F)C(O)C(C)(C)C
InChIInChI=1S/C11H20F2O2S/c1-9(2,3)7(14)11(12,13)8(15)16-10(4,5)6/h7,14H,1-6H3
InChIKeyFBELNAUWWSOSEV-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 9794763
S-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate
CID 88299094
S-butyl 2,2-difluoro-3-hydroxy-4-methylpentanethioate
CID 88299299
S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate
CID 154448258
S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-tert-butyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501846
S-tert-butyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501848
S-tert-butyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501849
S-tert-butyl (3R)-3-hydroxy-4-methylpentanethioate
CID 14932285
S-ethyl (2R,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 134931362
S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 134992689
S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate
CID 10954859

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate?
The IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate (CID 10824854) is S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate.
What is the SMILES notation for S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate?
The canonical SMILES for S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate is CC(C)(C)SC(=O)C(F)(F)C(O)C(C)(C)C.
What is the InChIKey of S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate?
The InChIKey is FBELNAUWWSOSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-9(2,3)7(14)11(12,13)8(15)16-10(4,5)6/h7,14H,1-6H3.
What are the key properties of S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate?
S-tert-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate has a molecular weight of 254.34 g/mol, XLogP of 3.09, 2 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-4,4-dimethylpentanethioate is sourced from PubChem (CID 10824854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).