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

C10H15F3O4S — CID 18434734

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)CSCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O4S/c1-3-16-8(14)6-18-5-7(10(11,12)13)9(15)17-4-2/h7H,3-6H2,1-2H3
InChIKeyIVANYUCFGNTYBI-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.02
Rot. Bonds7

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

ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate (PubChem CID 18434734) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
PubChem CID18434734
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)CSCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O4S/c1-3-16-8(14)6-18-5-7(10(11,12)13)9(15)17-4-2/h7H,3-6H2,1-2H3
InChIKeyIVANYUCFGNTYBI-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate (CID 18434734) is ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate is CCOC(=O)CSCC(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
The InChIKey is IVANYUCFGNTYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c1-3-16-8(14)6-18-5-7(10(11,12)13)9(15)17-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate?
ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate has a molecular weight of 288.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 18434734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).