2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid

C6H10F2O3S — CID 62396665

IUPAC2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid
SMILESCSCCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C6H10F2O3S/c1-12-3-2-4(9)6(7,8)5(10)11/h4,9H,2-3H2,1H3,(H,10,11)
InChIKeyZLGNPVXQMMHRTE-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.82
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid

2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid (PubChem CID 62396665) has the molecular formula C6H10F2O3S and a molecular weight of 200.21 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid
PubChem CID62396665
Molecular FormulaC6H10F2O3S
Molecular Weight200.21 g/mol
Exact Mass200.03
IUPAC Name2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid
SMILESCSCCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C6H10F2O3S/c1-12-3-2-4(9)6(7,8)5(10)11/h4,9H,2-3H2,1H3,(H,10,11)
InChIKeyZLGNPVXQMMHRTE-UHFFFAOYSA-N
XLogP0.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366
5-Dimethylsulfonio 3-hydroxypentanoate
CID 73835984
Ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 62398991
3-(3,3,3-Trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
CID 66137158
2-Fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
CID 79366625
Ethyl 2-fluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 79367299
Ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090347
2,2-Difluoro-3-hydroxy-6-methylsulfanylhexanoic acid
CID 103090353
2-Fluoro-3-hydroxy-6-methylsulfanylhexanoic acid
CID 103090356
2-(3,3,3-Trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
CID 105352635
Ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate
CID 116505035

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid (CID 62396665) is 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid is CSCCC(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
The InChIKey is ZLGNPVXQMMHRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O3S/c1-12-3-2-4(9)6(7,8)5(10)11/h4,9H,2-3H2,1H3,(H,10,11).
What are the key properties of 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoic acid has a molecular weight of 200.21 g/mol, XLogP of 0.82, 5 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-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 62396665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).