butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

C14H23F5O2S — CID 87340546

IUPACbutyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H23F5O2S/c1-4-5-8-21-12(20)11(10(2)3)22-9-6-7-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyRQYOYWPEIWGKGY-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.07
Rot. Bonds10

About butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (PubChem CID 87340546) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namebutyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
PubChem CID87340546
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Namebutyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H23F5O2S/c1-4-5-8-21-12(20)11(10(2)3)22-9-6-7-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyRQYOYWPEIWGKGY-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The IUPAC name of butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (CID 87340546) is butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.
What is the SMILES notation for butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The canonical SMILES for butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is CCCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The InChIKey is RQYOYWPEIWGKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-4-5-8-21-12(20)11(10(2)3)22-9-6-7-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3.
What are the key properties of butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate has a molecular weight of 350.39 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87340546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).