thiolan-3-yl 2,2,2-trifluoroacetate

C6H7F3O2S — CID 175769723

IUPACthiolan-3-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CCSC1)C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c7-6(8,9)5(10)11-4-1-2-12-3-4/h4H,1-3H2
InChIKeyCHYCRIGIIJWROJ-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.60
Rot. Bonds1

About thiolan-3-yl 2,2,2-trifluoroacetate

thiolan-3-yl 2,2,2-trifluoroacetate (PubChem CID 175769723) has the molecular formula C6H7F3O2S and a molecular weight of 200.18 g/mol. Its IUPAC name is thiolan-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namethiolan-3-yl 2,2,2-trifluoroacetate
PubChem CID175769723
Molecular FormulaC6H7F3O2S
Molecular Weight200.18 g/mol
Exact Mass200.01
IUPAC Namethiolan-3-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CCSC1)C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c7-6(8,9)5(10)11-4-1-2-12-3-4/h4H,1-3H2
InChIKeyCHYCRIGIIJWROJ-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of thiolan-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of thiolan-3-yl 2,2,2-trifluoroacetate (CID 175769723) is thiolan-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for thiolan-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for thiolan-3-yl 2,2,2-trifluoroacetate is O=C(OC1CCSC1)C(F)(F)F.
What is the InChIKey of thiolan-3-yl 2,2,2-trifluoroacetate?
The InChIKey is CHYCRIGIIJWROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S/c7-6(8,9)5(10)11-4-1-2-12-3-4/h4H,1-3H2.
What are the key properties of thiolan-3-yl 2,2,2-trifluoroacetate?
thiolan-3-yl 2,2,2-trifluoroacetate has a molecular weight of 200.18 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175769723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).