methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate

C6H7F3O3S — CID 171780437

IUPACmethyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate
SMILESCOC(=O)C(CS)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-12-5(11)3(2-13)4(10)6(7,8)9/h3,13H,2H2,1H3
InChIKeyQMHFNTUOWDBZFW-UHFFFAOYSA-N
MW216.18 g/mol
LogP0.84
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate

methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate (PubChem CID 171780437) has the molecular formula C6H7F3O3S and a molecular weight of 216.18 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate
PubChem CID171780437
Molecular FormulaC6H7F3O3S
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Namemethyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate
SMILESCOC(=O)C(CS)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-12-5(11)3(2-13)4(10)6(7,8)9/h3,13H,2H2,1H3
InChIKeyQMHFNTUOWDBZFW-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate (CID 171780437) is methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate is COC(=O)C(CS)C(=O)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate?
The InChIKey is QMHFNTUOWDBZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S/c1-12-5(11)3(2-13)4(10)6(7,8)9/h3,13H,2H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate?
methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate has a molecular weight of 216.18 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-oxo-2-(sulfanylmethyl)butanoate is sourced from PubChem (CID 171780437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).