methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate

C9H13F3O4S — CID 18434818

IUPACmethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)CSCC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O4S/c1-3-16-7(13)5-17-4-6(8(14)15-2)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyDIOCBOFEFZFFIR-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate

methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate (PubChem CID 18434818) has the molecular formula C9H13F3O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
PubChem CID18434818
Molecular FormulaC9H13F3O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Namemethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)CSCC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O4S/c1-3-16-7(13)5-17-4-6(8(14)15-2)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyDIOCBOFEFZFFIR-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate (CID 18434818) is methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate is CCOC(=O)CSCC(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
The InChIKey is DIOCBOFEFZFFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4S/c1-3-16-7(13)5-17-4-6(8(14)15-2)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate has a molecular weight of 274.26 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 18434818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).