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

C10H14F5NO3S — CID 86238576

IUPACethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3S/c1-3-19-7(17)6(4-5-20-2)16-8(18)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,18)
InChIKeyBTWCDYIZXWZLDF-UHFFFAOYSA-N
MW323.28 g/mol
LogP1.99
Rot. Bonds7

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

ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 86238576) has the molecular formula C10H14F5NO3S and a molecular weight of 323.28 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID86238576
Molecular FormulaC10H14F5NO3S
Molecular Weight323.28 g/mol
Exact Mass323.06
IUPAC Nameethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3S/c1-3-19-7(17)6(4-5-20-2)16-8(18)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,18)
InChIKeyBTWCDYIZXWZLDF-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 86238576) is ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is BTWCDYIZXWZLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO3S/c1-3-19-7(17)6(4-5-20-2)16-8(18)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 323.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 86238576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).