2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid

C13H24F2O2S — CID 87340380

IUPAC2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C13H24F2O2S/c1-10(2)9-11(12(16)17)18-8-6-4-5-7-13(3,14)15/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyOGWSGJBASDIPGQ-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.43
Rot. Bonds10

About 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid

2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid (PubChem CID 87340380) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid
PubChem CID87340380
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Name2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C13H24F2O2S/c1-10(2)9-11(12(16)17)18-8-6-4-5-7-13(3,14)15/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyOGWSGJBASDIPGQ-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.43
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 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid (CID 87340380) is 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid?
The InChIKey is OGWSGJBASDIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-10(2)9-11(12(16)17)18-8-6-4-5-7-13(3,14)15/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid?
2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid has a molecular weight of 282.40 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87340380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).