4-(2,2,2-trifluoroethyl)thiolan-3-one

C6H7F3OS — CID 83195650

IUPAC4-(2,2,2-trifluoroethyl)thiolan-3-one
SMILESO=C1CSCC1CC(F)(F)F
InChIInChI=1S/C6H7F3OS/c7-6(8,9)1-4-2-11-3-5(4)10/h4H,1-3H2
InChIKeySRWGMCGGVIUSAH-UHFFFAOYSA-N
MW184.18 g/mol
LogP1.87
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)thiolan-3-one

4-(2,2,2-trifluoroethyl)thiolan-3-one (PubChem CID 83195650) has the molecular formula C6H7F3OS and a molecular weight of 184.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)thiolan-3-one.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)thiolan-3-one
PubChem CID83195650
Molecular FormulaC6H7F3OS
Molecular Weight184.18 g/mol
Exact Mass184.02
IUPAC Name4-(2,2,2-trifluoroethyl)thiolan-3-one
SMILESO=C1CSCC1CC(F)(F)F
InChIInChI=1S/C6H7F3OS/c7-6(8,9)1-4-2-11-3-5(4)10/h4H,1-3H2
InChIKeySRWGMCGGVIUSAH-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)thiolan-3-one?
The IUPAC name of 4-(2,2,2-trifluoroethyl)thiolan-3-one (CID 83195650) is 4-(2,2,2-trifluoroethyl)thiolan-3-one.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)thiolan-3-one?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)thiolan-3-one is O=C1CSCC1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)thiolan-3-one?
The InChIKey is SRWGMCGGVIUSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3OS/c7-6(8,9)1-4-2-11-3-5(4)10/h4H,1-3H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)thiolan-3-one?
4-(2,2,2-trifluoroethyl)thiolan-3-one has a molecular weight of 184.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)thiolan-3-one is sourced from PubChem (CID 83195650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).