3-octoxy-1,2-benzothiazole

C15H21NOS — CID 57398501

IUPAC3-octoxy-1,2-benzothiazole
SMILESCCCCCCCCOc1nsc2ccccc12
InChIInChI=1S/C15H21NOS/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16-15/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyIKXQBUZVVHLGKI-UHFFFAOYSA-N
MW263.41 g/mol
LogP5.04
Rot. Bonds8

About 3-octoxy-1,2-benzothiazole

3-octoxy-1,2-benzothiazole (PubChem CID 57398501) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-octoxy-1,2-benzothiazole.

Molecular Properties

Compound Name3-octoxy-1,2-benzothiazole
PubChem CID57398501
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-octoxy-1,2-benzothiazole
SMILESCCCCCCCCOc1nsc2ccccc12
InChIInChI=1S/C15H21NOS/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16-15/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyIKXQBUZVVHLGKI-UHFFFAOYSA-N
XLogP5.04
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.41
LogP ≤ 55.04
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 3-octoxy-1,2-benzothiazole?
The IUPAC name of 3-octoxy-1,2-benzothiazole (CID 57398501) is 3-octoxy-1,2-benzothiazole.
What is the SMILES notation for 3-octoxy-1,2-benzothiazole?
The canonical SMILES for 3-octoxy-1,2-benzothiazole is CCCCCCCCOc1nsc2ccccc12.
What is the InChIKey of 3-octoxy-1,2-benzothiazole?
The InChIKey is IKXQBUZVVHLGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16-15/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of 3-octoxy-1,2-benzothiazole?
3-octoxy-1,2-benzothiazole has a molecular weight of 263.41 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-1,2-benzothiazole is sourced from PubChem (CID 57398501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).