methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate

C9H14F3NO2S — CID 106430056

IUPACmethyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCCSC(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c1-7(8(14)15-2)3-4-13-5-6-16-9(10,11)12/h3,13H,4-6H2,1-2H3
InChIKeyQIECKTGNECPZKJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate

methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate (PubChem CID 106430056) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate
PubChem CID106430056
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCCSC(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c1-7(8(14)15-2)3-4-13-5-6-16-9(10,11)12/h3,13H,4-6H2,1-2H3
InChIKeyQIECKTGNECPZKJ-UHFFFAOYSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate (CID 106430056) is methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate is COC(=O)C(C)=CCNCCSC(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate?
The InChIKey is QIECKTGNECPZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-7(8(14)15-2)3-4-13-5-6-16-9(10,11)12/h3,13H,4-6H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate?
methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate has a molecular weight of 257.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate is sourced from PubChem (CID 106430056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).