2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid

C15H28F2O2S — CID 174722031

IUPAC2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C15H28F2O2S/c1-4-5-7-10-14(2,13(18)19)20-12-9-6-8-11-15(3,16)17/h4-12H2,1-3H3,(H,18,19)
InChIKeyZVGXLDPYFISUTG-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.36
Rot. Bonds12

About 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid

2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid (PubChem CID 174722031) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid.

Molecular Properties

Compound Name2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid
PubChem CID174722031
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Name2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C15H28F2O2S/c1-4-5-7-10-14(2,13(18)19)20-12-9-6-8-11-15(3,16)17/h4-12H2,1-3H3,(H,18,19)
InChIKeyZVGXLDPYFISUTG-UHFFFAOYSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.36
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)-2-methylheptanoic acid?
The IUPAC name of 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid (CID 174722031) is 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid.
What is the SMILES notation for 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid?
The canonical SMILES for 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid is CCCCCC(C)(SCCCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid?
The InChIKey is ZVGXLDPYFISUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-4-5-7-10-14(2,13(18)19)20-12-9-6-8-11-15(3,16)17/h4-12H2,1-3H3,(H,18,19).
What are the key properties of 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid?
2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid has a molecular weight of 310.45 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoroheptylsulfanyl)-2-methylheptanoic acid is sourced from PubChem (CID 174722031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).