2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid

C14H25F3O2S — CID 174660199

IUPAC2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid
SMILESCCCCCC(C)(SCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H25F3O2S/c1-3-4-6-9-13(2,12(18)19)20-11-8-5-7-10-14(15,16)17/h3-11H2,1-2H3,(H,18,19)
InChIKeyTUJYKCHNSBCGJB-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.27
Rot. Bonds11

About 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid

2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid (PubChem CID 174660199) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid
PubChem CID174660199
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Name2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid
SMILESCCCCCC(C)(SCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H25F3O2S/c1-3-4-6-9-13(2,12(18)19)20-11-8-5-7-10-14(15,16)17/h3-11H2,1-2H3,(H,18,19)
InChIKeyTUJYKCHNSBCGJB-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.27
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-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid?
The IUPAC name of 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid (CID 174660199) is 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid.
What is the SMILES notation for 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid?
The canonical SMILES for 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid is CCCCCC(C)(SCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid?
The InChIKey is TUJYKCHNSBCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-3-4-6-9-13(2,12(18)19)20-11-8-5-7-10-14(15,16)17/h3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid?
2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid has a molecular weight of 314.41 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid is sourced from PubChem (CID 174660199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).