3,5-bis(2,2,2-trifluoroacetyl)thian-4-one

C9H6F6O3S — CID 53441790

IUPAC3,5-bis(2,2,2-trifluoroacetyl)thian-4-one
SMILESO=C1C(C(=O)C(F)(F)F)CSCC1C(=O)C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c10-8(11,12)6(17)3-1-19-2-4(5(3)16)7(18)9(13,14)15/h3-4H,1-2H2
InChIKeyNXBUDYXMUJBBCU-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.80
Rot. Bonds2

About 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one

3,5-bis(2,2,2-trifluoroacetyl)thian-4-one (PubChem CID 53441790) has the molecular formula C9H6F6O3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one.

Molecular Properties

Compound Name3,5-bis(2,2,2-trifluoroacetyl)thian-4-one
PubChem CID53441790
Molecular FormulaC9H6F6O3S
Molecular Weight308.20 g/mol
Exact Mass307.99
IUPAC Name3,5-bis(2,2,2-trifluoroacetyl)thian-4-one
SMILESO=C1C(C(=O)C(F)(F)F)CSCC1C(=O)C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c10-8(11,12)6(17)3-1-19-2-4(5(3)16)7(18)9(13,14)15/h3-4H,1-2H2
InChIKeyNXBUDYXMUJBBCU-UHFFFAOYSA-N
XLogP1.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one?
The IUPAC name of 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one (CID 53441790) is 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one.
What is the SMILES notation for 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one?
The canonical SMILES for 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one is O=C1C(C(=O)C(F)(F)F)CSCC1C(=O)C(F)(F)F.
What is the InChIKey of 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one?
The InChIKey is NXBUDYXMUJBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O3S/c10-8(11,12)6(17)3-1-19-2-4(5(3)16)7(18)9(13,14)15/h3-4H,1-2H2.
What are the key properties of 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one?
3,5-bis(2,2,2-trifluoroacetyl)thian-4-one has a molecular weight of 308.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,2,2-trifluoroacetyl)thian-4-one is sourced from PubChem (CID 53441790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).