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

C18H30F5NO3S — CID 91735758

IUPACdecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F5NO3S/c1-3-4-5-6-7-8-9-10-12-27-15(25)14(11-13-28-2)24-16(26)17(19,20)18(21,22)23/h14H,3-13H2,1-2H3,(H,24,26)
InChIKeyIARFMHZEUTYHEI-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.11
Rot. Bonds15

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

decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735758) has the molecular formula C18H30F5NO3S and a molecular weight of 435.50 g/mol. Its IUPAC name is decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namedecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735758
Molecular FormulaC18H30F5NO3S
Molecular Weight435.50 g/mol
Exact Mass435.19
IUPAC Namedecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F5NO3S/c1-3-4-5-6-7-8-9-10-12-27-15(25)14(11-13-28-2)24-16(26)17(19,20)18(21,22)23/h14H,3-13H2,1-2H3,(H,24,26)
InChIKeyIARFMHZEUTYHEI-UHFFFAOYSA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.11
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'}

Analyze decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)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 decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735758) is decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is IARFMHZEUTYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F5NO3S/c1-3-4-5-6-7-8-9-10-12-27-15(25)14(11-13-28-2)24-16(26)17(19,20)18(21,22)23/h14H,3-13H2,1-2H3,(H,24,26).
What are the key properties of decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 435.50 g/mol, XLogP of 5.11, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).