2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid

C14H26F2O2S — CID 174722050

IUPAC2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C14H26F2O2S/c1-4-5-6-9-13(2,12(17)18)19-11-8-7-10-14(3,15)16/h4-11H2,1-3H3,(H,17,18)
InChIKeyNLIZOXZDQFJGAS-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.97
Rot. Bonds11

About 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid

2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid (PubChem CID 174722050) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid.

Molecular Properties

Compound Name2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid
PubChem CID174722050
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Name2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid
SMILESCCCCCC(C)(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C14H26F2O2S/c1-4-5-6-9-13(2,12(17)18)19-11-8-7-10-14(3,15)16/h4-11H2,1-3H3,(H,17,18)
InChIKeyNLIZOXZDQFJGAS-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.97
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-difluorohexylsulfanyl)-2-methylheptanoic acid?
The IUPAC name of 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid (CID 174722050) is 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid.
What is the SMILES notation for 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid?
The canonical SMILES for 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid is CCCCCC(C)(SCCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid?
The InChIKey is NLIZOXZDQFJGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-4-5-6-9-13(2,12(17)18)19-11-8-7-10-14(3,15)16/h4-11H2,1-3H3,(H,17,18).
What are the key properties of 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid?
2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid has a molecular weight of 296.42 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorohexylsulfanyl)-2-methylheptanoic acid is sourced from PubChem (CID 174722050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).