3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid

C12H19F5O2S — CID 87340527

IUPAC3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H19F5O2S/c1-10(2,3)8(9(18)19)20-7-5-4-6-11(13,14)12(15,16)17/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyKWMOYFRGZODLPP-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.59
Rot. Bonds7

About 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid

3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid (PubChem CID 87340527) has the molecular formula C12H19F5O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid
PubChem CID87340527
Molecular FormulaC12H19F5O2S
Molecular Weight322.34 g/mol
Exact Mass322.10
IUPAC Name3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H19F5O2S/c1-10(2,3)8(9(18)19)20-7-5-4-6-11(13,14)12(15,16)17/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyKWMOYFRGZODLPP-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid (CID 87340527) is 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid is CC(C)(C)C(SCCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid?
The InChIKey is KWMOYFRGZODLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2S/c1-10(2,3)8(9(18)19)20-7-5-4-6-11(13,14)12(15,16)17/h8H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid?
3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid has a molecular weight of 322.34 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid is sourced from PubChem (CID 87340527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).