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

C15H24F5NO3S — CID 91735675

IUPACheptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H24F5NO3S/c1-3-4-5-6-7-9-24-12(22)11(8-10-25-2)21-13(23)14(16,17)15(18,19)20/h11H,3-10H2,1-2H3,(H,21,23)
InChIKeyKLWDJOCSFZRADF-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.94
Rot. Bonds12

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

heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735675) has the molecular formula C15H24F5NO3S and a molecular weight of 393.42 g/mol. Its IUPAC name is heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameheptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735675
Molecular FormulaC15H24F5NO3S
Molecular Weight393.42 g/mol
Exact Mass393.14
IUPAC Nameheptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H24F5NO3S/c1-3-4-5-6-7-9-24-12(22)11(8-10-25-2)21-13(23)14(16,17)15(18,19)20/h11H,3-10H2,1-2H3,(H,21,23)
InChIKeyKLWDJOCSFZRADF-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.94
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 heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735675) is heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is KLWDJOCSFZRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F5NO3S/c1-3-4-5-6-7-9-24-12(22)11(8-10-25-2)21-13(23)14(16,17)15(18,19)20/h11H,3-10H2,1-2H3,(H,21,23).
What are the key properties of heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 393.42 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).