ethyl 3-(trifluoromethylsulfanyl)propanoate

C6H9F3O2S — CID 10584238

IUPACethyl 3-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-2-11-5(10)3-4-12-6(7,8)9/h2-4H2,1H3
InChIKeyLGEXPLYQYGURQD-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.19
Rot. Bonds4

About ethyl 3-(trifluoromethylsulfanyl)propanoate

ethyl 3-(trifluoromethylsulfanyl)propanoate (PubChem CID 10584238) has the molecular formula C6H9F3O2S and a molecular weight of 202.20 g/mol. Its IUPAC name is ethyl 3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethylsulfanyl)propanoate
PubChem CID10584238
Molecular FormulaC6H9F3O2S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC Nameethyl 3-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-2-11-5(10)3-4-12-6(7,8)9/h2-4H2,1H3
InChIKeyLGEXPLYQYGURQD-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(trifluoromethylsulfanyl)propanoate (CID 10584238) is ethyl 3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(trifluoromethylsulfanyl)propanoate is CCOC(=O)CCSC(F)(F)F.
What is the InChIKey of ethyl 3-(trifluoromethylsulfanyl)propanoate?
The InChIKey is LGEXPLYQYGURQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2S/c1-2-11-5(10)3-4-12-6(7,8)9/h2-4H2,1H3.
What are the key properties of ethyl 3-(trifluoromethylsulfanyl)propanoate?
ethyl 3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 202.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 10584238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).