S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate

C12H22F2O2S — CID 10730630

IUPACS-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate
SMILESCCCCCC(O)C(F)(F)C(=O)SC(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-5-6-7-8-9(15)12(13,14)10(16)17-11(2,3)4/h9,15H,5-8H2,1-4H3
InChIKeyLDOZHFATYAUVCG-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.62
Rot. Bonds6

About S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate

S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate (PubChem CID 10730630) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate.

Molecular Properties

Compound NameS-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate
PubChem CID10730630
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC NameS-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate
SMILESCCCCCC(O)C(F)(F)C(=O)SC(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-5-6-7-8-9(15)12(13,14)10(16)17-11(2,3)4/h9,15H,5-8H2,1-4H3
InChIKeyLDOZHFATYAUVCG-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-butyl 2,2-difluoro-3-hydroxyoctanethioate
CID 88299753
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate
CID 101407730
S-tert-butyl 3-hydroxydodecanethioate
CID 19922591
S-ethyl 3-hydroxydodecanethioate
CID 19922592
S-tert-butyl (3S)-3,8-dihydroxyoctanethioate
CID 10955917
Nonanethioic acid, 3-hydroxy-, S-ethyl ester
CID 10976942
S-tert-butyl (3S)-3-hydroxyundecanethioate
CID 11043994
S-ethyl (3S)-3-hydroxyoctanethioate
CID 16220854
S-ethyl (3S)-3-hydroxynonanethioate
CID 101702647

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate?
The IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate (CID 10730630) is S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate.
What is the SMILES notation for S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate?
The canonical SMILES for S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate is CCCCCC(O)C(F)(F)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate?
The InChIKey is LDOZHFATYAUVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-5-6-7-8-9(15)12(13,14)10(16)17-11(2,3)4/h9,15H,5-8H2,1-4H3.
What are the key properties of S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate?
S-tert-butyl 2,2-difluoro-3-hydroxyoctanethioate has a molecular weight of 268.37 g/mol, XLogP of 3.62, 6 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-hydroxyoctanethioate is sourced from PubChem (CID 10730630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).