2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid

C10H16F2O4S — CID 168744821

IUPAC2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
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)
InChIKeyCLTFAWQIJHDYEW-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.03
Rot. Bonds7

About 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid

2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid (PubChem CID 168744821) has the molecular formula C10H16F2O4S and a molecular weight of 270.30 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
PubChem CID168744821
Molecular FormulaC10H16F2O4S
Molecular Weight270.30 g/mol
Exact Mass270.07
IUPAC Name2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
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)
InChIKeyCLTFAWQIJHDYEW-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid (CID 168744821) is 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid 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)pentanoic acid?
The InChIKey is CLTFAWQIJHDYEW-UHFFFAOYSA-N. 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).
What are the key properties of 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid?
2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid has a molecular weight of 270.30 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid is sourced from PubChem (CID 168744821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).