2-(2,2,2-trifluoroacetyl)thian-4-one

C7H7F3O2S — CID 45081083

IUPAC2-(2,2,2-trifluoroacetyl)thian-4-one
SMILESO=C1CCSC(C(=O)C(F)(F)F)C1
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)6(12)5-3-4(11)1-2-13-5/h5H,1-3H2
InChIKeyXOSZVQAPOHOSFQ-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.58
Rot. Bonds1

About 2-(2,2,2-trifluoroacetyl)thian-4-one

2-(2,2,2-trifluoroacetyl)thian-4-one (PubChem CID 45081083) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)thian-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)thian-4-one
PubChem CID45081083
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name2-(2,2,2-trifluoroacetyl)thian-4-one
SMILESO=C1CCSC(C(=O)C(F)(F)F)C1
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)6(12)5-3-4(11)1-2-13-5/h5H,1-3H2
InChIKeyXOSZVQAPOHOSFQ-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroacetyl)thian-4-one?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)thian-4-one (CID 45081083) is 2-(2,2,2-trifluoroacetyl)thian-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)thian-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)thian-4-one is O=C1CCSC(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)thian-4-one?
The InChIKey is XOSZVQAPOHOSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c8-7(9,10)6(12)5-3-4(11)1-2-13-5/h5H,1-3H2.
What are the key properties of 2-(2,2,2-trifluoroacetyl)thian-4-one?
2-(2,2,2-trifluoroacetyl)thian-4-one has a molecular weight of 212.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)thian-4-one is sourced from PubChem (CID 45081083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).