3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide

C14H11NO3S — CID 790224

IUPAC3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccccc1OC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H11NO3S/c1-10-6-2-4-8-12(10)18-14-11-7-3-5-9-13(11)19(16,17)15-14/h2-9H,1H3
InChIKeyIQJZWXPNHQFPQX-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.52
Rot. Bonds1

About 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide

3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide (PubChem CID 790224) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide
PubChem CID790224
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccccc1OC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H11NO3S/c1-10-6-2-4-8-12(10)18-14-11-7-3-5-9-13(11)19(16,17)15-14/h2-9H,1H3
InChIKeyIQJZWXPNHQFPQX-UHFFFAOYSA-N
XLogP2.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide (CID 790224) is 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide is Cc1ccccc1OC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is IQJZWXPNHQFPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-10-6-2-4-8-12(10)18-14-11-7-3-5-9-13(11)19(16,17)15-14/h2-9H,1H3.
What are the key properties of 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 273.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 790224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).