6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one

C10H8F3NOS — CID 116932177

IUPAC6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(CC(F)(F)F)cc2N1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)4-6-1-2-8-7(3-6)14-9(15)5-16-8/h1-3H,4-5H2,(H,14,15)
InChIKeyIVZLQVVKDGTDAS-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.84
Rot. Bonds1

About 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one

6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116932177) has the molecular formula C10H8F3NOS and a molecular weight of 247.24 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
PubChem CID116932177
Molecular FormulaC10H8F3NOS
Molecular Weight247.24 g/mol
Exact Mass247.03
IUPAC Name6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(CC(F)(F)F)cc2N1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)4-6-1-2-8-7(3-6)14-9(15)5-16-8/h1-3H,4-5H2,(H,14,15)
InChIKeyIVZLQVVKDGTDAS-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one (CID 116932177) is 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(CC(F)(F)F)cc2N1.
What is the InChIKey of 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is IVZLQVVKDGTDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NOS/c11-10(12,13)4-6-1-2-8-7(3-6)14-9(15)5-16-8/h1-3H,4-5H2,(H,14,15).
What are the key properties of 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one?
6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 247.24 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116932177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).