3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide

C18H19NO3S — CID 689398

IUPAC3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
SMILESCCC(C)(C)c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19NO3S/c1-4-18(2,3)13-9-11-14(12-10-13)22-17-15-7-5-6-8-16(15)23(20,21)19-17/h5-12H,4H2,1-3H3
InChIKeyZAOKKTSTVYXBMR-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds3

About 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide

3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide (PubChem CID 689398) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
PubChem CID689398
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
SMILESCCC(C)(C)c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19NO3S/c1-4-18(2,3)13-9-11-14(12-10-13)22-17-15-7-5-6-8-16(15)23(20,21)19-17/h5-12H,4H2,1-3H3
InChIKeyZAOKKTSTVYXBMR-UHFFFAOYSA-N
XLogP3.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide (CID 689398) is 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide is CCC(C)(C)c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZAOKKTSTVYXBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-4-18(2,3)13-9-11-14(12-10-13)22-17-15-7-5-6-8-16(15)23(20,21)19-17/h5-12H,4H2,1-3H3.
What are the key properties of 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide?
3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 329.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 689398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).