4-hexoxy-1,3-benzothiazole

C13H17NOS — CID 54068927

IUPAC4-hexoxy-1,3-benzothiazole
SMILESCCCCCCOc1cccc2scnc12
InChIInChI=1S/C13H17NOS/c1-2-3-4-5-9-15-11-7-6-8-12-13(11)14-10-16-12/h6-8,10H,2-5,9H2,1H3
InChIKeyKDMFUUXFPUIFOO-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.26
Rot. Bonds6

About 4-hexoxy-1,3-benzothiazole

4-hexoxy-1,3-benzothiazole (PubChem CID 54068927) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-hexoxy-1,3-benzothiazole.

Molecular Properties

Compound Name4-hexoxy-1,3-benzothiazole
PubChem CID54068927
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name4-hexoxy-1,3-benzothiazole
SMILESCCCCCCOc1cccc2scnc12
InChIInChI=1S/C13H17NOS/c1-2-3-4-5-9-15-11-7-6-8-12-13(11)14-10-16-12/h6-8,10H,2-5,9H2,1H3
InChIKeyKDMFUUXFPUIFOO-UHFFFAOYSA-N
XLogP4.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-1,3-benzothiazole?
The IUPAC name of 4-hexoxy-1,3-benzothiazole (CID 54068927) is 4-hexoxy-1,3-benzothiazole.
What is the SMILES notation for 4-hexoxy-1,3-benzothiazole?
The canonical SMILES for 4-hexoxy-1,3-benzothiazole is CCCCCCOc1cccc2scnc12.
What is the InChIKey of 4-hexoxy-1,3-benzothiazole?
The InChIKey is KDMFUUXFPUIFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-3-4-5-9-15-11-7-6-8-12-13(11)14-10-16-12/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 4-hexoxy-1,3-benzothiazole?
4-hexoxy-1,3-benzothiazole has a molecular weight of 235.35 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-1,3-benzothiazole is sourced from PubChem (CID 54068927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).