1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide

C11H12F3NO2S — CID 164666617

IUPAC1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide
SMILESCN1c2ccccc2C(CCC(F)(F)F)S1(=O)=O
InChIInChI=1S/C11H12F3NO2S/c1-15-9-5-3-2-4-8(9)10(18(15,16)17)6-7-11(12,13)14/h2-5,10H,6-7H2,1H3
InChIKeyVBQCMLKAIDUUEW-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.85
Rot. Bonds2

About 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide

1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 164666617) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID164666617
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide
SMILESCN1c2ccccc2C(CCC(F)(F)F)S1(=O)=O
InChIInChI=1S/C11H12F3NO2S/c1-15-9-5-3-2-4-8(9)10(18(15,16)17)6-7-11(12,13)14/h2-5,10H,6-7H2,1H3
InChIKeyVBQCMLKAIDUUEW-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide (CID 164666617) is 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide is CN1c2ccccc2C(CCC(F)(F)F)S1(=O)=O.
What is the InChIKey of 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is VBQCMLKAIDUUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-15-9-5-3-2-4-8(9)10(18(15,16)17)6-7-11(12,13)14/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide?
1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 279.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 164666617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).