3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid

C11H19F3O2S — CID 87340118

IUPAC3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2S/c1-10(2,3)8(9(15)16)17-7-5-4-6-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyVWXIKEIQXVZKSE-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.95
Rot. Bonds6

About 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid

3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid (PubChem CID 87340118) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid
PubChem CID87340118
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2S/c1-10(2,3)8(9(15)16)17-7-5-4-6-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyVWXIKEIQXVZKSE-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid (CID 87340118) is 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid is CC(C)(C)C(SCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid?
The InChIKey is VWXIKEIQXVZKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-10(2,3)8(9(15)16)17-7-5-4-6-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid?
3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid is sourced from PubChem (CID 87340118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).