ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate

C7H9F3O3S — CID 10847034

IUPACethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3S/c1-2-13-5(11)3-4-14-6(12)7(8,9)10/h2-4H2,1H3
InChIKeyNXFCNBYVZLXKTQ-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.76
Rot. Bonds4

About ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate

ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate (PubChem CID 10847034) has the molecular formula C7H9F3O3S and a molecular weight of 230.21 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
PubChem CID10847034
Molecular FormulaC7H9F3O3S
Molecular Weight230.21 g/mol
Exact Mass230.02
IUPAC Nameethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3S/c1-2-13-5(11)3-4-14-6(12)7(8,9)10/h2-4H2,1H3
InChIKeyNXFCNBYVZLXKTQ-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate (CID 10847034) is ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate is CCOC(=O)CCSC(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate?
The InChIKey is NXFCNBYVZLXKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3S/c1-2-13-5(11)3-4-14-6(12)7(8,9)10/h2-4H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate?
ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate has a molecular weight of 230.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate is sourced from PubChem (CID 10847034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).