2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C9H8F3NOS — CID 62077925

IUPAC2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(CC(F)(F)F)sc21
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)4-7-13-5-2-1-3-6(14)8(5)15-7/h1-4H2
InChIKeyGWDKYOSNSYFQIC-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.77
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62077925) has the molecular formula C9H8F3NOS and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62077925
Molecular FormulaC9H8F3NOS
Molecular Weight235.23 g/mol
Exact Mass235.03
IUPAC Name2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(CC(F)(F)F)sc21
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)4-7-13-5-2-1-3-6(14)8(5)15-7/h1-4H2
InChIKeyGWDKYOSNSYFQIC-UHFFFAOYSA-N
XLogP2.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.77
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-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62077925) is 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(CC(F)(F)F)sc21.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is GWDKYOSNSYFQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS/c10-9(11,12)4-7-13-5-2-1-3-6(14)8(5)15-7/h1-4H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 235.23 g/mol, XLogP of 2.77, 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-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62077925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).