2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid

C7H12F2O3S — CID 103090353

IUPAC2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid
SMILESCSCCCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O3S/c1-13-4-2-3-5(10)7(8,9)6(11)12/h5,10H,2-4H2,1H3,(H,11,12)
InChIKeyIRFXEAHEJAUMST-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.21
Rot. Bonds6

About 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid

2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid (PubChem CID 103090353) has the molecular formula C7H12F2O3S and a molecular weight of 214.23 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid
PubChem CID103090353
Molecular FormulaC7H12F2O3S
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Name2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid
SMILESCSCCCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O3S/c1-13-4-2-3-5(10)7(8,9)6(11)12/h5,10H,2-4H2,1H3,(H,11,12)
InChIKeyIRFXEAHEJAUMST-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366
6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
5-Dimethylsulfonio 3-hydroxypentanoate
CID 73835984
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
2,2-Difluoro-3-hydroxy-5-methylsulfanylpentanoic acid
CID 62396665
Ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 62398991
2-Fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
CID 79366625
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
Ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090347
2-Fluoro-3-hydroxy-6-methylsulfanylhexanoic acid
CID 103090356

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid (CID 103090353) is 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid is CSCCCC(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid?
The InChIKey is IRFXEAHEJAUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3S/c1-13-4-2-3-5(10)7(8,9)6(11)12/h5,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid?
2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid has a molecular weight of 214.23 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoic acid is sourced from PubChem (CID 103090353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).