2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

C13H24F2O2S — CID 87341013

IUPAC2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)(F)CCCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-13(14,15)8-6-7-9-18-10(11(16)17)12(2,3)4/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyQUYXFLAUTZIKPH-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.43
Rot. Bonds8

About 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87341013) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87341013
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Name2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)(F)CCCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-13(14,15)8-6-7-9-18-10(11(16)17)12(2,3)4/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyQUYXFLAUTZIKPH-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (CID 87341013) is 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid is CCC(F)(F)CCCCSC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is QUYXFLAUTZIKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-5-13(14,15)8-6-7-9-18-10(11(16)17)12(2,3)4/h10H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 282.40 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87341013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).