2,2,2-trifluoroethyl ethylsulfanylformate

C5H7F3O2S — CID 12541003

IUPAC2,2,2-trifluoroethyl ethylsulfanylformate
SMILESCCSC(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-2-11-4(9)10-3-5(6,7)8/h2-3H2,1H3
InChIKeyXJIIWQKJWXSVBH-UHFFFAOYSA-N
MW188.17 g/mol
LogP2.44
Rot. Bonds2

About 2,2,2-trifluoroethyl ethylsulfanylformate

2,2,2-trifluoroethyl ethylsulfanylformate (PubChem CID 12541003) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl ethylsulfanylformate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl ethylsulfanylformate
PubChem CID12541003
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC Name2,2,2-trifluoroethyl ethylsulfanylformate
SMILESCCSC(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-2-11-4(9)10-3-5(6,7)8/h2-3H2,1H3
InChIKeyXJIIWQKJWXSVBH-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl ethylsulfanylformate?
The IUPAC name of 2,2,2-trifluoroethyl ethylsulfanylformate (CID 12541003) is 2,2,2-trifluoroethyl ethylsulfanylformate.
What is the SMILES notation for 2,2,2-trifluoroethyl ethylsulfanylformate?
The canonical SMILES for 2,2,2-trifluoroethyl ethylsulfanylformate is CCSC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl ethylsulfanylformate?
The InChIKey is XJIIWQKJWXSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c1-2-11-4(9)10-3-5(6,7)8/h2-3H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl ethylsulfanylformate?
2,2,2-trifluoroethyl ethylsulfanylformate has a molecular weight of 188.17 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl ethylsulfanylformate is sourced from PubChem (CID 12541003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).