methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate

C8H11F3O4S — CID 18434567

IUPACmethyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate
SMILESCOC(=O)CSCC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O4S/c1-14-6(12)4-16-3-5(7(13)15-2)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyHGEOWYKGKMIIQO-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.24
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate

methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate (PubChem CID 18434567) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate
PubChem CID18434567
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Namemethyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate
SMILESCOC(=O)CSCC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O4S/c1-14-6(12)4-16-3-5(7(13)15-2)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyHGEOWYKGKMIIQO-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate 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 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate (CID 18434567) is methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate is COC(=O)CSCC(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate?
The InChIKey is HGEOWYKGKMIIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-14-6(12)4-16-3-5(7(13)15-2)8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate?
methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate has a molecular weight of 260.23 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate is sourced from PubChem (CID 18434567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).