3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole

C9H6F3NOS — CID 177219401

IUPAC3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole
SMILESCc1nsc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C9H6F3NOS/c1-5-7-3-2-6(14-9(10,11)12)4-8(7)15-13-5/h2-4H,1H3
InChIKeySGSDSTKCLWFVRV-UHFFFAOYSA-N
MW233.21 g/mol
LogP3.50
Rot. Bonds1

About 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole

3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole (PubChem CID 177219401) has the molecular formula C9H6F3NOS and a molecular weight of 233.21 g/mol. Its IUPAC name is 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole.

Molecular Properties

Compound Name3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole
PubChem CID177219401
Molecular FormulaC9H6F3NOS
Molecular Weight233.21 g/mol
Exact Mass233.01
IUPAC Name3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole
SMILESCc1nsc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C9H6F3NOS/c1-5-7-3-2-6(14-9(10,11)12)4-8(7)15-13-5/h2-4H,1H3
InChIKeySGSDSTKCLWFVRV-UHFFFAOYSA-N
XLogP3.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methoxy-1,2-benzisothiazole
CID 38736
7-Methoxy-3-methylbenzo[d]isothiazole
CID 13952025
5-Methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
CID 146163285
5-Methoxy-3-methylbenzo[d]isothiazole
CID 12607085
3-(4-Methoxyphenyl)-1,2-benzothiazole
CID 102173718
Dimethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 10178751
6-Fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole
CID 18683312
6-Methoxy-3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazole
CID 22313952
6-(4-Bromo-butoxy)-3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazole
CID 22314024
N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
CID 22314036
Diethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 22314127
6-(4-Bromo-butoxy)-3-(4-fluoro-phenyl)-benzo[d]isothiazole
CID 22314175

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole?
The IUPAC name of 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole (CID 177219401) is 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole.
What is the SMILES notation for 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole?
The canonical SMILES for 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole is Cc1nsc2cc(OC(F)(F)F)ccc12.
What is the InChIKey of 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole?
The InChIKey is SGSDSTKCLWFVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NOS/c1-5-7-3-2-6(14-9(10,11)12)4-8(7)15-13-5/h2-4H,1H3.
What are the key properties of 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole?
3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole has a molecular weight of 233.21 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(trifluoromethoxy)-1,2-benzothiazole is sourced from PubChem (CID 177219401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).