methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate

C8H12F3NS — CID 146581313

IUPACmethyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate
SMILESC=C/N=C(/CC(C)C(F)(F)F)SC
InChIInChI=1S/C8H12F3NS/c1-4-12-7(13-3)5-6(2)8(9,10)11/h4,6H,1,5H2,2-3H3/b12-7-
InChIKeyYIKGGTPIQKMUHK-GHXNOFRVSA-N
MW211.25 g/mol
LogP3.48
Rot. Bonds3

About methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate

methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate (PubChem CID 146581313) has the molecular formula C8H12F3NS and a molecular weight of 211.25 g/mol. Its IUPAC name is methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate.

Molecular Properties

Compound Namemethyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate
PubChem CID146581313
Molecular FormulaC8H12F3NS
Molecular Weight211.25 g/mol
Exact Mass211.06
IUPAC Namemethyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate
SMILESC=C/N=C(/CC(C)C(F)(F)F)SC
InChIInChI=1S/C8H12F3NS/c1-4-12-7(13-3)5-6(2)8(9,10)11/h4,6H,1,5H2,2-3H3/b12-7-
InChIKeyYIKGGTPIQKMUHK-GHXNOFRVSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate?
The IUPAC name of methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate (CID 146581313) is methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate.
What is the SMILES notation for methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate?
The canonical SMILES for methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate is C=C/N=C(/CC(C)C(F)(F)F)SC.
What is the InChIKey of methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate?
The InChIKey is YIKGGTPIQKMUHK-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H12F3NS/c1-4-12-7(13-3)5-6(2)8(9,10)11/h4,6H,1,5H2,2-3H3/b12-7-.
What are the key properties of methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate?
methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate has a molecular weight of 211.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethenyl-4,4,4-trifluoro-3-methylbutanimidothioate is sourced from PubChem (CID 146581313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).