5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid

C13H16F2O2S — CID 65260281

IUPAC5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H16F2O2S/c1-13(2,12(16)17)6-3-7-18-9-4-5-10(14)11(15)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyZBXJNDCTNOLISL-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.95
Rot. Bonds6

About 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid

5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid (PubChem CID 65260281) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
PubChem CID65260281
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC Name5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H16F2O2S/c1-13(2,12(16)17)6-3-7-18-9-4-5-10(14)11(15)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyZBXJNDCTNOLISL-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid (CID 65260281) is 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid is CC(C)(CCCSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid?
The InChIKey is ZBXJNDCTNOLISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-13(2,12(16)17)6-3-7-18-9-4-5-10(14)11(15)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid?
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid has a molecular weight of 274.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65260281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).