2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid

C8H12F2O4S — CID 168744782

IUPAC2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
SMILESCSC(=O)OC(C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O4S/c1-4(2)5(14-7(13)15-3)8(9,10)6(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyKGQYJJOTXRYAEP-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.23
Rot. Bonds4

About 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid

2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid (PubChem CID 168744782) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
PubChem CID168744782
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
SMILESCSC(=O)OC(C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O4S/c1-4(2)5(14-7(13)15-3)8(9,10)6(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyKGQYJJOTXRYAEP-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid (CID 168744782) is 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid is CSC(=O)OC(C(C)C)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid?
The InChIKey is KGQYJJOTXRYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-4(2)5(14-7(13)15-3)8(9,10)6(11)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid?
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid has a molecular weight of 242.24 g/mol, XLogP of 2.23, 4 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-methylsulfanylcarbonyloxypentanoic acid is sourced from PubChem (CID 168744782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).