2-(4,4-difluoroheptylsulfanyl)butanoic acid

C11H20F2O2S — CID 87340006

IUPAC2-(4,4-difluoroheptylsulfanyl)butanoic acid
SMILESCCCC(F)(F)CCCSC(CC)C(=O)O
InChIInChI=1S/C11H20F2O2S/c1-3-6-11(12,13)7-5-8-16-9(4-2)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyAPQLBVIXPZRBEN-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.80
Rot. Bonds9

About 2-(4,4-difluoroheptylsulfanyl)butanoic acid

2-(4,4-difluoroheptylsulfanyl)butanoic acid (PubChem CID 87340006) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-(4,4-difluoroheptylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(4,4-difluoroheptylsulfanyl)butanoic acid
PubChem CID87340006
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Name2-(4,4-difluoroheptylsulfanyl)butanoic acid
SMILESCCCC(F)(F)CCCSC(CC)C(=O)O
InChIInChI=1S/C11H20F2O2S/c1-3-6-11(12,13)7-5-8-16-9(4-2)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyAPQLBVIXPZRBEN-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.80
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-(4,4-difluoroheptylsulfanyl)butanoic acid?
The IUPAC name of 2-(4,4-difluoroheptylsulfanyl)butanoic acid (CID 87340006) is 2-(4,4-difluoroheptylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(4,4-difluoroheptylsulfanyl)butanoic acid?
The canonical SMILES for 2-(4,4-difluoroheptylsulfanyl)butanoic acid is CCCC(F)(F)CCCSC(CC)C(=O)O.
What is the InChIKey of 2-(4,4-difluoroheptylsulfanyl)butanoic acid?
The InChIKey is APQLBVIXPZRBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-3-6-11(12,13)7-5-8-16-9(4-2)10(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(4,4-difluoroheptylsulfanyl)butanoic acid?
2-(4,4-difluoroheptylsulfanyl)butanoic acid has a molecular weight of 254.34 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroheptylsulfanyl)butanoic acid is sourced from PubChem (CID 87340006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).