3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid

C11H19F3O2S — CID 87339989

IUPAC3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2S/c1-8(2)9(10(15)16)17-7-5-3-4-6-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyQUWWJCILAIDARM-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.95
Rot. Bonds8

About 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid

3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid (PubChem CID 87339989) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
PubChem CID87339989
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2S/c1-8(2)9(10(15)16)17-7-5-3-4-6-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyQUWWJCILAIDARM-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.95
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 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid (CID 87339989) is 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid is CC(C)C(SCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid?
The InChIKey is QUWWJCILAIDARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-8(2)9(10(15)16)17-7-5-3-4-6-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid?
3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid is sourced from PubChem (CID 87339989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).