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

C17H28F5NO3S — CID 91735756

IUPACnonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H28F5NO3S/c1-3-4-5-6-7-8-9-11-26-14(24)13(10-12-27-2)23-15(25)16(18,19)17(20,21)22/h13H,3-12H2,1-2H3,(H,23,25)
InChIKeyXBLRLROWVPYLCX-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.72
Rot. Bonds14

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

nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735756) has the molecular formula C17H28F5NO3S and a molecular weight of 421.47 g/mol. Its IUPAC name is nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namenonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735756
Molecular FormulaC17H28F5NO3S
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Namenonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H28F5NO3S/c1-3-4-5-6-7-8-9-11-26-14(24)13(10-12-27-2)23-15(25)16(18,19)17(20,21)22/h13H,3-12H2,1-2H3,(H,23,25)
InChIKeyXBLRLROWVPYLCX-UHFFFAOYSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.72
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 nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735756) is nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is XBLRLROWVPYLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F5NO3S/c1-3-4-5-6-7-8-9-11-26-14(24)13(10-12-27-2)23-15(25)16(18,19)17(20,21)22/h13H,3-12H2,1-2H3,(H,23,25).
What are the key properties of nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 421.47 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).