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

C7H9F3OS — CID 83485054

IUPAC3-(2,2,2-trifluoroethyl)thian-4-one
SMILESO=C1CCSCC1CC(F)(F)F
InChIInChI=1S/C7H9F3OS/c8-7(9,10)3-5-4-12-2-1-6(5)11/h5H,1-4H2
InChIKeyDIOCSTAJRWIGIA-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.26
Rot. Bonds1

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

3-(2,2,2-trifluoroethyl)thian-4-one (PubChem CID 83485054) has the molecular formula C7H9F3OS and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)thian-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)thian-4-one
PubChem CID83485054
Molecular FormulaC7H9F3OS
Molecular Weight198.21 g/mol
Exact Mass198.03
IUPAC Name3-(2,2,2-trifluoroethyl)thian-4-one
SMILESO=C1CCSCC1CC(F)(F)F
InChIInChI=1S/C7H9F3OS/c8-7(9,10)3-5-4-12-2-1-6(5)11/h5H,1-4H2
InChIKeyDIOCSTAJRWIGIA-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)thian-4-one?
The IUPAC name of 3-(2,2,2-trifluoroethyl)thian-4-one (CID 83485054) is 3-(2,2,2-trifluoroethyl)thian-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)thian-4-one?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)thian-4-one is O=C1CCSCC1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)thian-4-one?
The InChIKey is DIOCSTAJRWIGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3OS/c8-7(9,10)3-5-4-12-2-1-6(5)11/h5H,1-4H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)thian-4-one?
3-(2,2,2-trifluoroethyl)thian-4-one has a molecular weight of 198.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)thian-4-one is sourced from PubChem (CID 83485054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).