2,2,2-trifluoro-1-(thian-3-yl)ethanone

C7H9F3OS — CID 70310949

IUPAC2,2,2-trifluoro-1-(thian-3-yl)ethanone
SMILESO=C(C1CCCSC1)C(F)(F)F
InChIInChI=1S/C7H9F3OS/c8-7(9,10)6(11)5-2-1-3-12-4-5/h5H,1-4H2
InChIKeySIKBXMFMTKDJJN-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.26
Rot. Bonds1

About 2,2,2-trifluoro-1-(thian-3-yl)ethanone

2,2,2-trifluoro-1-(thian-3-yl)ethanone (PubChem CID 70310949) has the molecular formula C7H9F3OS and a molecular weight of 198.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(thian-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(thian-3-yl)ethanone
PubChem CID70310949
Molecular FormulaC7H9F3OS
Molecular Weight198.21 g/mol
Exact Mass198.03
IUPAC Name2,2,2-trifluoro-1-(thian-3-yl)ethanone
SMILESO=C(C1CCCSC1)C(F)(F)F
InChIInChI=1S/C7H9F3OS/c8-7(9,10)6(11)5-2-1-3-12-4-5/h5H,1-4H2
InChIKeySIKBXMFMTKDJJN-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 2,2,2-trifluoro-1-(thian-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(thian-3-yl)ethanone (CID 70310949) is 2,2,2-trifluoro-1-(thian-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(thian-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(thian-3-yl)ethanone is O=C(C1CCCSC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(thian-3-yl)ethanone?
The InChIKey is SIKBXMFMTKDJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3OS/c8-7(9,10)6(11)5-2-1-3-12-4-5/h5H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-(thian-3-yl)ethanone?
2,2,2-trifluoro-1-(thian-3-yl)ethanone 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 2,2,2-trifluoro-1-(thian-3-yl)ethanone is sourced from PubChem (CID 70310949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).