octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C16H26F5NO3S — CID 91735754

IUPACoctyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H26F5NO3S/c1-3-4-5-6-7-8-10-25-13(23)12(9-11-26-2)22-14(24)15(17,18)16(19,20)21/h12H,3-11H2,1-2H3,(H,22,24)
InChIKeyXQLOQVWYMYTKAS-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.33
Rot. Bonds13

About octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735754) has the molecular formula C16H26F5NO3S and a molecular weight of 407.45 g/mol. Its IUPAC name is octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameoctyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735754
Molecular FormulaC16H26F5NO3S
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Nameoctyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H26F5NO3S/c1-3-4-5-6-7-8-10-25-13(23)12(9-11-26-2)22-14(24)15(17,18)16(19,20)21/h12H,3-11H2,1-2H3,(H,22,24)
InChIKeyXQLOQVWYMYTKAS-UHFFFAOYSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735754) is octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is XQLOQVWYMYTKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F5NO3S/c1-3-4-5-6-7-8-10-25-13(23)12(9-11-26-2)22-14(24)15(17,18)16(19,20)21/h12H,3-11H2,1-2H3,(H,22,24).
What are the key properties of octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 407.45 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).