2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate

C10H15F2O4S- — CID 168744820

IUPAC2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
SMILESCSCCC(=O)OC(C(C)C)C(F)(F)C(=O)[O-]
InChIInChI=1S/C10H16F2O4S/c1-6(2)8(10(11,12)9(14)15)16-7(13)4-5-17-3/h6,8H,4-5H2,1-3H3,(H,14,15)/p-1
InChIKeyCLTFAWQIJHDYEW-UHFFFAOYSA-M
MW269.29 g/mol
LogP0.69
Rot. Bonds7

About 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate

2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate (PubChem CID 168744820) has the molecular formula C10H15F2O4S- and a molecular weight of 269.29 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
PubChem CID168744820
Molecular FormulaC10H15F2O4S-
Molecular Weight269.29 g/mol
Exact Mass269.07
IUPAC Name2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
SMILESCSCCC(=O)OC(C(C)C)C(F)(F)C(=O)[O-]
InChIInChI=1S/C10H16F2O4S/c1-6(2)8(10(11,12)9(14)15)16-7(13)4-5-17-3/h6,8H,4-5H2,1-3H3,(H,14,15)/p-1
InChIKeyCLTFAWQIJHDYEW-UHFFFAOYSA-M
XLogP0.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2-[2-[2-(3-methylsulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 3-methylsulfanylpropanoate
CID 172537073
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782
tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate
CID 102027582
2,2-difluoro-3-hydroxybutanoate
CID 140854807
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
2-methoxyethyl(trimethyl)phosphanium;3-methylsulfanylpropanoate
CID 118645178
tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
CID 81003425

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate (CID 168744820) is 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate is CSCCC(=O)OC(C(C)C)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate?
The InChIKey is CLTFAWQIJHDYEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16F2O4S/c1-6(2)8(10(11,12)9(14)15)16-7(13)4-5-17-3/h6,8H,4-5H2,1-3H3,(H,14,15)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate?
2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate has a molecular weight of 269.29 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate is sourced from PubChem (CID 168744820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).