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

C11H20F2O2S — CID 154448258

IUPACS-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate
SMILESCCC(C)C(O)C(F)(F)C(=O)SC(C)(C)C
InChIInChI=1S/C11H20F2O2S/c1-6-7(2)8(14)11(12,13)9(15)16-10(3,4)5/h7-8,14H,6H2,1-5H3
InChIKeyQYVMXEAUDWDVEJ-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.09
Rot. Bonds4

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

S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate (PubChem CID 154448258) 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-methylhexanethioate.

Molecular Properties

Compound NameS-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate
PubChem CID154448258
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC NameS-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate
SMILESCCC(C)C(O)C(F)(F)C(=O)SC(C)(C)C
InChIInChI=1S/C11H20F2O2S/c1-6-7(2)8(14)11(12,13)9(15)16-10(3,4)5/h7-8,14H,6H2,1-5H3
InChIKeyQYVMXEAUDWDVEJ-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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
4,4-Dimethyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 10824854
S-butyl 2,2-difluoro-3-hydroxy-4-methylpentanethioate
CID 88299299
S-(3-ethylpentan-3-yl) (3S)-3-hydroxy-4-methylpentanethioate
CID 13693009
S-tert-butyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091696
S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate
CID 15091697
S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate
CID 134904189
S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate
CID 134979144
S-tert-butyl (2R,3R)-3-hydroxy-2-methylhexanethioate
CID 134993178
S-methyl 3-hydroxy-2,4-dimethylhexanethioate
CID 89276840
S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate
CID 10443964
S-tert-butyl (3S)-3-hydroxy-5-methylhexanethioate
CID 10955029

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate?
The IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate (CID 154448258) is S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate.
What is the SMILES notation for S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate?
The canonical SMILES for S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate is CCC(C)C(O)C(F)(F)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate?
The InChIKey is QYVMXEAUDWDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-6-7(2)8(14)11(12,13)9(15)16-10(3,4)5/h7-8,14H,6H2,1-5H3.
What are the key properties of S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate?
S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate has a molecular weight of 254.34 g/mol, XLogP of 3.09, 4 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-methylhexanethioate is sourced from PubChem (CID 154448258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).