3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid

C10H16F4O2S — CID 87339871

IUPAC3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C10H16F4O2S/c1-6(2)7(8(15)16)17-5-3-4-10(13,14)9(11)12/h6-7,9H,3-5H2,1-2H3,(H,15,16)
InChIKeyLMLSMOHXQBSMRL-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.51
Rot. Bonds8

About 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid

3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid (PubChem CID 87339871) has the molecular formula C10H16F4O2S and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
PubChem CID87339871
Molecular FormulaC10H16F4O2S
Molecular Weight276.29 g/mol
Exact Mass276.08
IUPAC Name3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C10H16F4O2S/c1-6(2)7(8(15)16)17-5-3-4-10(13,14)9(11)12/h6-7,9H,3-5H2,1-2H3,(H,15,16)
InChIKeyLMLSMOHXQBSMRL-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.51
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-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid (CID 87339871) is 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid is CC(C)C(SCCCC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
The InChIKey is LMLSMOHXQBSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F4O2S/c1-6(2)7(8(15)16)17-5-3-4-10(13,14)9(11)12/h6-7,9H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid has a molecular weight of 276.29 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid is sourced from PubChem (CID 87339871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).