3-octyl-1,3-benzothiazol-2-one

C15H21NOS — CID 3766804

IUPAC3-octyl-1,3-benzothiazol-2-one
SMILESCCCCCCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C15H21NOS/c1-2-3-4-5-6-9-12-16-13-10-7-8-11-14(13)18-15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyKGCWETJBQMJRRC-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.42
Rot. Bonds7

About 3-octyl-1,3-benzothiazol-2-one

3-octyl-1,3-benzothiazol-2-one (PubChem CID 3766804) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-octyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-octyl-1,3-benzothiazol-2-one
PubChem CID3766804
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-octyl-1,3-benzothiazol-2-one
SMILESCCCCCCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C15H21NOS/c1-2-3-4-5-6-9-12-16-13-10-7-8-11-14(13)18-15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyKGCWETJBQMJRRC-UHFFFAOYSA-N
XLogP4.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.42
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-octyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-octyl-1,3-benzothiazol-2-one (CID 3766804) is 3-octyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-octyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-octyl-1,3-benzothiazol-2-one is CCCCCCCCn1c(=O)sc2ccccc21.
What is the InChIKey of 3-octyl-1,3-benzothiazol-2-one?
The InChIKey is KGCWETJBQMJRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-3-4-5-6-9-12-16-13-10-7-8-11-14(13)18-15(16)17/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of 3-octyl-1,3-benzothiazol-2-one?
3-octyl-1,3-benzothiazol-2-one has a molecular weight of 263.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 3766804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).