6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one

C12H10F3NO2S — CID 23053479

IUPAC6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one
SMILESO=C1CCCSc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO2S/c13-12(14,15)11(18)16-8-4-1-2-5-9(8)19-7-3-6-10(16)17/h1-2,4-5H,3,6-7H2
InChIKeyCFVFKDHGTBVKCC-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.99
Rot. Bonds

About 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one

6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one (PubChem CID 23053479) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one.

Molecular Properties

Compound Name6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one
PubChem CID23053479
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one
SMILESO=C1CCCSc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO2S/c13-12(14,15)11(18)16-8-4-1-2-5-9(8)19-7-3-6-10(16)17/h1-2,4-5H,3,6-7H2
InChIKeyCFVFKDHGTBVKCC-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one?
The IUPAC name of 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one (CID 23053479) is 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one.
What is the SMILES notation for 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one?
The canonical SMILES for 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one is O=C1CCCSc2ccccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one?
The InChIKey is CFVFKDHGTBVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c13-12(14,15)11(18)16-8-4-1-2-5-9(8)19-7-3-6-10(16)17/h1-2,4-5H,3,6-7H2.
What are the key properties of 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one?
6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one has a molecular weight of 289.28 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one is sourced from PubChem (CID 23053479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).