1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one

C8H4F3NO2S2 — CID 178125285

IUPAC1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)N1SC(F)(F)F
InChIInChI=1S/C8H4F3NO2S2/c9-8(10,11)15-12-7(13)5-3-1-2-4-6(5)16(12)14/h1-4H
InChIKeySBQKHMZVSYBTHQ-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.33
Rot. Bonds1

About 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one

1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one (PubChem CID 178125285) has the molecular formula C8H4F3NO2S2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
PubChem CID178125285
Molecular FormulaC8H4F3NO2S2
Molecular Weight267.25 g/mol
Exact Mass266.96
IUPAC Name1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)N1SC(F)(F)F
InChIInChI=1S/C8H4F3NO2S2/c9-8(10,11)15-12-7(13)5-3-1-2-4-6(5)16(12)14/h1-4H
InChIKeySBQKHMZVSYBTHQ-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one
CID 15961554
2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one
CID 53372017
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6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid
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2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one
CID 140668874
(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121430482
CID 67824005
CID 67824005
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CID 172728823

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one (CID 178125285) is 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)N1SC(F)(F)F.
What is the InChIKey of 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one?
The InChIKey is SBQKHMZVSYBTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2S2/c9-8(10,11)15-12-7(13)5-3-1-2-4-6(5)16(12)14/h1-4H.
What are the key properties of 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one?
1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one has a molecular weight of 267.25 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 178125285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).