2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate

C9H15F2NO3S — CID 146374467

IUPAC2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate
SMILESCSC(F)(F)C(=O)NCCOC(=O)C(C)C
InChIInChI=1S/C9H15F2NO3S/c1-6(2)7(13)15-5-4-12-8(14)9(10,11)16-3/h6H,4-5H2,1-3H3,(H,12,14)
InChIKeyVAYGVSRZNNGDQM-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.26
Rot. Bonds6

About 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate

2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate (PubChem CID 146374467) has the molecular formula C9H15F2NO3S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate
PubChem CID146374467
Molecular FormulaC9H15F2NO3S
Molecular Weight255.29 g/mol
Exact Mass255.07
IUPAC Name2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate
SMILESCSC(F)(F)C(=O)NCCOC(=O)C(C)C
InChIInChI=1S/C9H15F2NO3S/c1-6(2)7(13)15-5-4-12-8(14)9(10,11)16-3/h6H,4-5H2,1-3H3,(H,12,14)
InChIKeyVAYGVSRZNNGDQM-UHFFFAOYSA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate (CID 146374467) is 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate is CSC(F)(F)C(=O)NCCOC(=O)C(C)C.
What is the InChIKey of 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate?
The InChIKey is VAYGVSRZNNGDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3S/c1-6(2)7(13)15-5-4-12-8(14)9(10,11)16-3/h6H,4-5H2,1-3H3,(H,12,14).
What are the key properties of 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate?
2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate has a molecular weight of 255.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate is sourced from PubChem (CID 146374467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).