2-(4-methylpentan-2-yloxy)-1,3-benzothiazole

C13H17NOS — CID 4059530

IUPAC2-(4-methylpentan-2-yloxy)-1,3-benzothiazole
SMILESCC(C)CC(C)Oc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS/c1-9(2)8-10(3)15-13-14-11-6-4-5-7-12(11)16-13/h4-7,9-10H,8H2,1-3H3
InChIKeyNPDQWUXWQAEKDO-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.11
Rot. Bonds4

About 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole

2-(4-methylpentan-2-yloxy)-1,3-benzothiazole (PubChem CID 4059530) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methylpentan-2-yloxy)-1,3-benzothiazole
PubChem CID4059530
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(4-methylpentan-2-yloxy)-1,3-benzothiazole
SMILESCC(C)CC(C)Oc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS/c1-9(2)8-10(3)15-13-14-11-6-4-5-7-12(11)16-13/h4-7,9-10H,8H2,1-3H3
InChIKeyNPDQWUXWQAEKDO-UHFFFAOYSA-N
XLogP4.11
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole?
The IUPAC name of 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole (CID 4059530) is 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole?
The canonical SMILES for 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole is CC(C)CC(C)Oc1nc2ccccc2s1.
What is the InChIKey of 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole?
The InChIKey is NPDQWUXWQAEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(2)8-10(3)15-13-14-11-6-4-5-7-12(11)16-13/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole?
2-(4-methylpentan-2-yloxy)-1,3-benzothiazole has a molecular weight of 235.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentan-2-yloxy)-1,3-benzothiazole is sourced from PubChem (CID 4059530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).