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

C10H10F3NOS — CID 79964834

IUPAC2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(CCC(F)(F)F)nc21
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)5-4-8-14-9-6(15)2-1-3-7(9)16-8/h1-5H2
InChIKeyULINQTPJVARDOV-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.16
Rot. Bonds2

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

2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 79964834) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID79964834
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(CCC(F)(F)F)nc21
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)5-4-8-14-9-6(15)2-1-3-7(9)16-8/h1-5H2
InChIKeyULINQTPJVARDOV-UHFFFAOYSA-N
XLogP3.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 79964834) is 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(CCC(F)(F)F)nc21.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is ULINQTPJVARDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c11-10(12,13)5-4-8-14-9-6(15)2-1-3-7(9)16-8/h1-5H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 249.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 79964834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).