6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one

C10H9F3N2O3S2 — CID 116615847

IUPAC6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)S(=O)(=O)N(CCSC(F)(F)F)C2=O
InChIInChI=1S/C10H9F3N2O3S2/c11-10(12,13)19-4-3-15-9(16)7-2-1-6(14)5-8(7)20(15,17)18/h1-2,5H,3-4,14H2
InChIKeyIEHMKJRFEMCBDW-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.67
Rot. Bonds3

About 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one

6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one (PubChem CID 116615847) has the molecular formula C10H9F3N2O3S2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one
PubChem CID116615847
Molecular FormulaC10H9F3N2O3S2
Molecular Weight326.32 g/mol
Exact Mass326.00
IUPAC Name6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)S(=O)(=O)N(CCSC(F)(F)F)C2=O
InChIInChI=1S/C10H9F3N2O3S2/c11-10(12,13)19-4-3-15-9(16)7-2-1-6(14)5-8(7)20(15,17)18/h1-2,5H,3-4,14H2
InChIKeyIEHMKJRFEMCBDW-UHFFFAOYSA-N
XLogP1.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093276
6-amino-2-[2-(2-hydroxyethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 55067799
5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 113473553
6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one
CID 62388646
6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one
CID 63773984
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 82927649
3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide
CID 62387800
5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 107703741
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one (CID 116615847) is 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one is Nc1ccc2c(c1)S(=O)(=O)N(CCSC(F)(F)F)C2=O.
What is the InChIKey of 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is IEHMKJRFEMCBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3S2/c11-10(12,13)19-4-3-15-9(16)7-2-1-6(14)5-8(7)20(15,17)18/h1-2,5H,3-4,14H2.
What are the key properties of 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one?
6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 326.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 116615847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).